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IFLAB-ZINC05146702

 MMsINC code: MMs02072620
Type: Neutral
Formula: C19H14ClN3OS
SMILES:   Clc1ccc(NC(=O)CC=2n3cc(nc3SC=2)-c2ccccc2)cc1
InChI:   InChI=1/C19H14ClN3OS/c20-14-6-8-15(9-7-14)21-18(24)10-16-12-25-19-22-17(11-23(16)19)13-4-2-1-3-5-13/h1-9,11-12H,10H2,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8487 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: 0.0701161  Sterimol/B1: 3.03245  Sterimol/B2: 3.14342  Sterimol/B3: 4.17315
  Sterimol/B4: 8.38232  Sterimol/L: 17.142 
 
 Surface and Volume Properties
  Accessible surface: 615.645  Positive charged surface: 279.478  Negative charged surface: 336.167  Volume: 330.125
  Hydrophobic surface: 543.471  Hydrophilic surface: 72.174
 
 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.