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PUBCHEM-ZINC04914059

 MMsINC code: MMs03183137
Type: Neutral
Formula: C21H32N2O4S
SMILES:   S1CC(N(C(=O)c2cc(OC)c(OC)cc2)C1CCCCC)C(=O)NC(C)C
InChI:   InChI=1/C21H32N2O4S/c1-6-7-8-9-19-23(16(13-28-19)20(24)22-14(2)3)21(25)15-10-11-17(26-4)18(12-15)27-5/h10-12,14,16,19H,6-9,13H2,1-5H3,(H,22,24)/t16-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.563 g/mol  logS: -5.44886  SlogP: 3.6924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133024  Sterimol/B1: 2.48546  Sterimol/B2: 3.07735  Sterimol/B3: 5.75108
  Sterimol/B4: 9.16231  Sterimol/L: 16.7417 
 
 Surface and Volume Properties
  Accessible surface: 703.491  Positive charged surface: 525.891  Negative charged surface: 177.6  Volume: 403
  Hydrophobic surface: 542.089  Hydrophilic surface: 161.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.