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OTAVA-ZINC05237521

 MMsINC code: MMs02590949
Type: Neutral
Formula: C14H14ClN3O2S
SMILES:   Clc1cc(C)c(NC(=O)CSC=2NC(=O)C=C(N=2)C)cc1
InChI:   InChI=1/C14H14ClN3O2S/c1-8-5-10(15)3-4-11(8)17-13(20)7-21-14-16-9(2)6-12(19)18-14/h3-6H,7H2,1-2H3,(H,17,20)(H,16,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.4901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.804 g/mol  logS: -4.91179  SlogP: 2.70972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161229  Sterimol/B1: 2.08387  Sterimol/B2: 2.15813  Sterimol/B3: 3.10192
  Sterimol/B4: 6.49416  Sterimol/L: 17.8213 
 
 Surface and Volume Properties
  Accessible surface: 556.191  Positive charged surface: 287.382  Negative charged surface: 268.809  Volume: 280.375
  Hydrophobic surface: 398.398  Hydrophilic surface: 157.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.