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MAYBRIDGE-ZINC01031872

 MMsINC code: MMs02149669
Type: Neutral
Formula: C15H12ClN3OS
SMILES:   Clc1ccc(cc1)-c1noc(C)c1-c1nc(SC)ncc1
InChI:   InChI=1/C15H12ClN3OS/c1-9-13(12-7-8-17-15(18-12)21-2)14(19-20-9)10-3-5-11(16)6-4-10/h3-8H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.8 g/mol  logS: -6.39527  SlogP: 4.48232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111152  Sterimol/B1: 2.39262  Sterimol/B2: 3.22144  Sterimol/B3: 3.59371
  Sterimol/B4: 9.87548  Sterimol/L: 12.2872 
 
 Surface and Volume Properties
  Accessible surface: 528.933  Positive charged surface: 252.613  Negative charged surface: 276.32  Volume: 281.25
  Hydrophobic surface: 444.049  Hydrophilic surface: 84.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.