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ENAMINE-ZINC06052571

 MMsINC code: MMs01651892
Type: Neutral
Formula: C20H17ClN2O3S
SMILES:   Clc1ccc(cc1)C(=O)C=1C(NC(=S)NC=1C)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C20H17ClN2O3S/c1-11-16(18(24)13-7-9-15(21)10-8-13)17(23-20(27)22-11)12-3-5-14(6-4-12)19(25)26-2/h3-10,17H,1-2H3,(H2,22,23,27)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=72.2343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.886 g/mol  logS: -6.5413  SlogP: 3.8978  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.147448  Sterimol/B1: 2.2975  Sterimol/B2: 4.92695  Sterimol/B3: 6.38288
  Sterimol/B4: 8.90456  Sterimol/L: 16.0794 
 
 Surface and Volume Properties
  Accessible surface: 637.513  Positive charged surface: 320.132  Negative charged surface: 317.381  Volume: 353.625
  Hydrophobic surface: 463.561  Hydrophilic surface: 173.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.