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COMGENEX-ZINC04459878

MMsINC code: MMs01140569

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+/m1/s1

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Potential Energy
Epot(MMFF94)=192.321 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: 0.193521  Sterimol/B1: 4.28773  Sterimol/B2: 4.45898  Sterimol/B3: 5.39812
  Sterimol/B4: 5.58102  Sterimol/L: 16.1735 
 
 Surface and Volume Properties
  Accessible surface: 588.243  Positive charged surface: 315.881  Negative charged surface: 272.362  Volume: 344.875
  Hydrophobic surface: 468.987  Hydrophilic surface: 119.256
 
 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.