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IBS-ZINC05100620

 MMsINC code: MMs01922652
Type: Neutral
Formula: C17H15ClN6O2S
SMILES:   Clc1ccc(N\N=C(/Sc2nnnn2-c2ccccc2)\C(OCC)=O)cc1
InChI:   InChI=1/C17H15ClN6O2S/c1-2-26-16(25)15(20-19-13-10-8-12(18)9-11-13)27-17-21-22-23-24(17)14-6-4-3-5-7-14/h3-11,19H,2H2,1H3/b20-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.866 g/mol  logS: -6.14937  SlogP: 3.3965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172852  Sterimol/B1: 2.44369  Sterimol/B2: 2.70546  Sterimol/B3: 2.78991
  Sterimol/B4: 10.6045  Sterimol/L: 16.8 
 
 Surface and Volume Properties
  Accessible surface: 635.502  Positive charged surface: 285.59  Negative charged surface: 324.947  Volume: 346.375
  Hydrophobic surface: 519.114  Hydrophilic surface: 116.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.