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COMGENEX-ZINC04406553

 MMsINC code: MMs01136493
Type: Neutral
Formula: C18H19ClN2O2S2
SMILES:   Clc1ccc(cc1)C(=O)N1C(SCC1C(=O)NCCC)c1sccc1
InChI:   InChI=1/C18H19ClN2O2S2/c1-2-9-20-16(22)14-11-25-18(15-4-3-10-24-15)21(14)17(23)12-5-7-13(19)8-6-12/h3-8,10,14,18H,2,9,11H2,1H3,(H,20,22)/t14-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=203.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.947 g/mol  logS: -5.45688  SlogP: 4.2796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797596  Sterimol/B1: 4.04638  Sterimol/B2: 4.44219  Sterimol/B3: 4.75627
  Sterimol/B4: 6.37387  Sterimol/L: 16.9158 
 
 Surface and Volume Properties
  Accessible surface: 603.107  Positive charged surface: 319.406  Negative charged surface: 283.701  Volume: 343.625
  Hydrophobic surface: 491.345  Hydrophilic surface: 111.762
 
 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.