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PUBCHEM-ZINC04180365

 MMsINC code: MMs03096669
Type: Neutral
Formula: C27H28N2O4S
SMILES:   S(CCC(N1C(=O)C2C(C3c4c(C2c2c3cccc2)cccc4)C1=O)C(=O)N1CCOCC1)
C
InChI:   InChI=1/C27H28N2O4S/c1-34-15-10-20(25(30)28-11-13-33-14-12-28)29-26(31)23-21-16-6-2-3-7-17(16)22(24(23)27(29)32)19-9-5-4-8-18(19)21/h2-9,20-24H,10-15H2,1H3/t20-,21-,22+,23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.597 g/mol  logS: -4.9106  SlogP: 2.8591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127238  Sterimol/B1: 2.31163  Sterimol/B2: 3.97793  Sterimol/B3: 4.4506
  Sterimol/B4: 11.6591  Sterimol/L: 16.573 
 
 Surface and Volume Properties
  Accessible surface: 704.192  Positive charged surface: 461.242  Negative charged surface: 242.95  Volume: 441.625
  Hydrophobic surface: 602.264  Hydrophilic surface: 101.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.