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COMGENEX-ZINC04932393

 MMsINC code: MMs01171402
Type: Neutral
Formula: C19H19ClN2O3S
SMILES:   Clc1cc(ccc1)C1SCCN1C(=O)Nc1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C19H19ClN2O3S/c1-2-25-18(23)13-6-8-16(9-7-13)21-19(24)22-10-11-26-17(22)14-4-3-5-15(20)12-14/h3-9,12,17H,2,10-11H2,1H3,(H,21,24)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=59.7029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.891 g/mol  logS: -5.55478  SlogP: 4.8917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768938  Sterimol/B1: 4.31732  Sterimol/B2: 4.98728  Sterimol/B3: 5.34491
  Sterimol/B4: 5.70197  Sterimol/L: 18.0405 
 
 Surface and Volume Properties
  Accessible surface: 653.452  Positive charged surface: 368.988  Negative charged surface: 284.464  Volume: 353.5
  Hydrophobic surface: 526.576  Hydrophilic surface: 126.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.