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COMGENEX-ZINC05091090

 MMsINC code: MMs01173533
Type: Neutral
Formula: C18H25ClN2O2S
SMILES:   Clc1ccccc1C1SCC(N1C(=O)C(C)C)C(=O)NC(CC)C
InChI:   InChI=1/C18H25ClN2O2S/c1-5-12(4)20-16(22)15-10-24-18(21(15)17(23)11(2)3)13-8-6-7-9-14(13)19/h6-9,11-12,15,18H,5,10H2,1-4H3,(H,20,22)/t12-,15+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.929 g/mol  logS: -4.62042  SlogP: 3.9488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.310151  Sterimol/B1: 3.51802  Sterimol/B2: 5.46008  Sterimol/B3: 5.83474
  Sterimol/B4: 6.38747  Sterimol/L: 13.154 
 
 Surface and Volume Properties
  Accessible surface: 574.129  Positive charged surface: 352.827  Negative charged surface: 221.302  Volume: 349.5
  Hydrophobic surface: 452.453  Hydrophilic surface: 121.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.