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PUBCHEM-ZINC05882283

 MMsINC code: MMs03427018
Type: Neutral
Formula: C16H19ClN2OS
SMILES:   Clc1cc(Sc2n(CC=C)c(nc2C(C)C)CO)ccc1
InChI:   InChI=1/C16H19ClN2OS/c1-4-8-19-14(10-20)18-15(11(2)3)16(19)21-13-7-5-6-12(17)9-13/h4-7,9,11,20H,1,8,10H2,2-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.86 g/mol  logS: -4.58992  SlogP: 5.0222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236928  Sterimol/B1: 2.91188  Sterimol/B2: 4.4888  Sterimol/B3: 4.70687
  Sterimol/B4: 7.99191  Sterimol/L: 13.2555 
 
 Surface and Volume Properties
  Accessible surface: 565.581  Positive charged surface: 318.972  Negative charged surface: 246.61  Volume: 305
  Hydrophobic surface: 418.988  Hydrophilic surface: 146.593
 
 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.