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ENAMINE-ZINC02631529

 MMsINC code: MMs01262630
Type: Neutral
Formula: C24H25ClO3S
SMILES:   Clc1sc(cc1)C(=O)COC(=O)C12CC3(CC(C1)CC(C3)C2)c1ccc(cc1)C
InChI:   InChI=1/C24H25ClO3S/c1-15-2-4-18(5-3-15)23-9-16-8-17(10-23)12-24(11-16,14-23)22(27)28-13-19(26)20-6-7-21(25)29-20/h2-7,16-17H,8-14H2,1H3/t16-,17+,23+,24-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.98 g/mol  logS: -8.32413  SlogP: 5.97402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423887  Sterimol/B1: 2.95954  Sterimol/B2: 3.62188  Sterimol/B3: 3.62726
  Sterimol/B4: 8.00132  Sterimol/L: 20.7083 
 
 Surface and Volume Properties
  Accessible surface: 679.371  Positive charged surface: 372.94  Negative charged surface: 306.431  Volume: 393.375
  Hydrophobic surface: 619.45  Hydrophilic surface: 59.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.