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COMGENEX-ZINC04459861

 MMsINC code: MMs01140566
Type: Neutral
Formula: C18H19ClN2O2S2
SMILES:   Clc1ccc(cc1)C(=O)N1C(SCC1C(=O)NC(C)C)c1sccc1
InChI:   InChI=1/C18H19ClN2O2S2/c1-11(2)20-16(22)14-10-25-18(15-4-3-9-24-15)21(14)17(23)12-5-7-13(19)8-6-12/h3-9,11,14,18H,10H2,1-2H3,(H,20,22)/t14-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=190.215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.947 g/mol  logS: -5.58232  SlogP: 4.278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140815  Sterimol/B1: 2.78647  Sterimol/B2: 3.68751  Sterimol/B3: 5.75598
  Sterimol/B4: 6.56345  Sterimol/L: 16.6031 
 
 Surface and Volume Properties
  Accessible surface: 591.749  Positive charged surface: 315.435  Negative charged surface: 276.314  Volume: 346.375
  Hydrophobic surface: 473.117  Hydrophilic surface: 118.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.