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APOLLO-ZINC00163415

 MMsINC code: MMs00047151
Type: Neutral
Formula: C9H8Cl2N4S
SMILES:   Clc1cc(cc(Cl)c1)-c1nnc(SC)n1N
InChI:   InChI=1/C9H8Cl2N4S/c1-16-9-14-13-8(15(9)12)5-2-6(10)4-7(11)3-5/h2-4H,12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.163 g/mol  logS: -5.74069  SlogP: 2.6876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127782  Sterimol/B1: 2.43227  Sterimol/B2: 2.46929  Sterimol/B3: 4.50425
  Sterimol/B4: 4.95888  Sterimol/L: 14.1253 
 
 Surface and Volume Properties
  Accessible surface: 451.736  Positive charged surface: 164.632  Negative charged surface: 287.104  Volume: 219
  Hydrophobic surface: 318.259  Hydrophilic surface: 133.477
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.