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PUBCHEM-ZINC01280601

 MMsINC code: MMs02792859
Type: Neutral
Formula: C27H39NO6S
SMILES:   S(CC(=O)C1(O)CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C)CC(=O)N
1CCOCC1
InChI:   InChI=1/C27H39NO6S/c1-25-7-5-18(29)13-17(25)3-4-19-20-6-8-27(33,26(20,2)14-21(30)24(19)25)22(31)15-35-16-23(32)28-9-11-34-12-10-28/h13,19-21,24,30,33H,3-12,14-16H2,1-2H3/t19-,20-,21-,24+,25-,26+,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.676 g/mol  logS: -4.48725  SlogP: 2.3813  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0830959  Sterimol/B1: 2.3814  Sterimol/B2: 4.56214  Sterimol/B3: 5.55708
  Sterimol/B4: 7.74438  Sterimol/L: 18.2892 
 
 Surface and Volume Properties
  Accessible surface: 728.871  Positive charged surface: 533.547  Negative charged surface: 195.324  Volume: 475.25
  Hydrophobic surface: 542.769  Hydrophilic surface: 186.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.