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CHEMDIV-ZINC06748056

 MMsINC code: MMs01010376
Type: Neutral
Formula: C15H16ClN3OS
SMILES:   Clc1cnc(SC(C)C)nc1C(=O)Nc1ccccc1C
InChI:   InChI=1/C15H16ClN3OS/c1-9(2)21-15-17-8-11(16)13(19-15)14(20)18-12-7-5-4-6-10(12)3/h4-9H,1-3H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.832 g/mol  logS: -5.58297  SlogP: 4.19122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280348  Sterimol/B1: 2.09646  Sterimol/B2: 2.49518  Sterimol/B3: 3.96104
  Sterimol/B4: 8.35866  Sterimol/L: 16.9356 
 
 Surface and Volume Properties
  Accessible surface: 556.486  Positive charged surface: 317.435  Negative charged surface: 239.051  Volume: 294.375
  Hydrophobic surface: 434.59  Hydrophilic surface: 121.896
 
 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.