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OTAVA-ZINC05010922

 MMsINC code: MMs02586916
Type: Neutral
Formula: C10H8ClN5S
SMILES:   Clc1ccccc1-c1n2N=C(N)CSc2nn1
InChI:   InChI=1/C10H8ClN5S/c11-7-4-2-1-3-6(7)9-13-14-10-16(9)15-8(12)5-17-10/h1-4H,5H2,(H2,12,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.728 g/mol  logS: -5.55457  SlogP: 1.8245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151549  Sterimol/B1: 2.56155  Sterimol/B2: 2.6195  Sterimol/B3: 2.9607
  Sterimol/B4: 6.53953  Sterimol/L: 12.6093 
 
 Surface and Volume Properties
  Accessible surface: 432.231  Positive charged surface: 204.026  Negative charged surface: 228.204  Volume: 217.125
  Hydrophobic surface: 261.606  Hydrophilic surface: 170.625
 
 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.