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COMGENEX-ZINC04752077

 MMsINC code: MMs01156938
Type: Neutral
Formula: C18H25ClN2O3S
SMILES:   Clc1ccccc1C1SCC(N1C(=O)COC)C(=O)NC(C(C)C)C
InChI:   InChI=1/C18H25ClN2O3S/c1-11(2)12(3)20-17(23)15-10-25-18(21(15)16(22)9-24-4)13-7-5-6-8-14(13)19/h5-8,11-12,15,18H,9-10H2,1-4H3,(H,20,23)/t12-,15-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.928 g/mol  logS: -4.55393  SlogP: 3.1852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117397  Sterimol/B1: 3.14111  Sterimol/B2: 3.85675  Sterimol/B3: 5.83029
  Sterimol/B4: 7.32727  Sterimol/L: 16.6684 
 
 Surface and Volume Properties
  Accessible surface: 627.031  Positive charged surface: 387.593  Negative charged surface: 239.438  Volume: 358.625
  Hydrophobic surface: 489.91  Hydrophilic surface: 137.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.