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IFLAB-ZINC04167292

 MMsINC code: MMs02024685
Type: Neutral
Formula: C17H14ClN3OS2
SMILES:   Clc1ccccc1CNC(=O)CSc1snc(n1)-c1ccccc1
InChI:   InChI=1/C17H14ClN3OS2/c18-14-9-5-4-8-13(14)10-19-15(22)11-23-17-20-16(21-24-17)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.904 g/mol  logS: -7.70491  SlogP: 4.5334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219638  Sterimol/B1: 3.60414  Sterimol/B2: 3.87533  Sterimol/B3: 4.14377
  Sterimol/B4: 4.65129  Sterimol/L: 21.0151 
 
 Surface and Volume Properties
  Accessible surface: 628.947  Positive charged surface: 326.002  Negative charged surface: 302.945  Volume: 329.5
  Hydrophobic surface: 498.233  Hydrophilic surface: 130.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.