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ASINEX-ZINC00630053

 MMsINC code: MMs00143371
Type: Neutral
Formula: C22H16ClN5O2S
SMILES:   Clc1cc(NC(=O)CSc2nc(nn2C(=O)c2ccccc2)-c2ccncc2)ccc1
InChI:   InChI=1/C22H16ClN5O2S/c23-17-7-4-8-18(13-17)25-19(29)14-31-22-26-20(15-9-11-24-12-10-15)27-28(22)21(30)16-5-2-1-3-6-16/h1-13H,14H2,(H,25,29)

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Potential Energy
Epot(MMFF94)=127.905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.922 g/mol  logS: -7.81398  SlogP: 4.4128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00870877  Sterimol/B1: 2.87802  Sterimol/B2: 3.2896  Sterimol/B3: 3.49906
  Sterimol/B4: 10.7094  Sterimol/L: 20.37 
 
 Surface and Volume Properties
  Accessible surface: 718.614  Positive charged surface: 382.406  Negative charged surface: 336.208  Volume: 394.625
  Hydrophobic surface: 572.897  Hydrophilic surface: 145.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.