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IFLAB-ZINC05146496

 MMsINC code: MMs02072445
Type: Neutral
Formula: C19H14ClN3OS
SMILES:   Clc1ccc(cc1)-c1nc2SC=C(n2c1)CC(=O)Nc1ccccc1
InChI:   InChI=1/C19H14ClN3OS/c20-14-8-6-13(7-9-14)17-11-23-16(12-25-19(23)22-17)10-18(24)21-15-4-2-1-3-5-15/h1-9,11-12H,10H2,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.86 g/mol  logS: -6.40532  SlogP: 5.1364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652242  Sterimol/B1: 2.82015  Sterimol/B2: 2.95761  Sterimol/B3: 4.2862
  Sterimol/B4: 8.78379  Sterimol/L: 17.4126 
 
 Surface and Volume Properties
  Accessible surface: 612.539  Positive charged surface: 282.671  Negative charged surface: 329.868  Volume: 330
  Hydrophobic surface: 538.167  Hydrophilic surface: 74.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.