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ENAMINE-ZINC03439899

 MMsINC code: MMs01443352
Type: Neutral
Formula: C17H14ClN3O2S2
SMILES:   Clc1cc2sc(nc2cc1)NC(=O)C1N(CCC1)C(=O)c1sccc1
InChI:   InChI=1/C17H14ClN3O2S2/c18-10-5-6-11-14(9-10)25-17(19-11)20-15(22)12-3-1-7-21(12)16(23)13-4-2-8-24-13/h2,4-6,8-9,12H,1,3,7H2,(H,19,20,22)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=93.9384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.903 g/mol  logS: -5.80164  SlogP: 4.2545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320675  Sterimol/B1: 2.51833  Sterimol/B2: 2.68902  Sterimol/B3: 3.4221
  Sterimol/B4: 8.33887  Sterimol/L: 18.2124 
 
 Surface and Volume Properties
  Accessible surface: 602.358  Positive charged surface: 293.972  Negative charged surface: 308.386  Volume: 329.5
  Hydrophobic surface: 512.215  Hydrophilic surface: 90.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.