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CHEMBRIDGE-ZINC04755188

 MMsINC code: MMs00784709
Type: Neutral
Formula: C19H18ClN3O2S
SMILES:   Clc1ccc(OCCSC=2NC(=O)C(c3ccccc3)=C(N=2)N)cc1C
InChI:   InChI=1/C19H18ClN3O2S/c1-12-11-14(7-8-15(12)20)25-9-10-26-19-22-17(21)16(18(24)23-19)13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H3,21,22,23,24)

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Potential Energy
Epot(MMFF94)=49.759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.891 g/mol  logS: -6.27753  SlogP: 3.57372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177405  Sterimol/B1: 2.24626  Sterimol/B2: 3.18601  Sterimol/B3: 3.57609
  Sterimol/B4: 6.86544  Sterimol/L: 21.6109 
 
 Surface and Volume Properties
  Accessible surface: 657.666  Positive charged surface: 363.165  Negative charged surface: 294.501  Volume: 349.125
  Hydrophobic surface: 479.702  Hydrophilic surface: 177.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.