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IBS-ZINC02339599

 MMsINC code: MMs01836890
Type: Neutral
Formula: C17H14ClN5O2S2
SMILES:   Clc1ccccc1Cn1c2c(nc1Sc1scc(n1)C)N(C)C(=O)NC2=O
InChI:   InChI=1/C17H14ClN5O2S2/c1-9-8-26-17(19-9)27-16-20-13-12(14(24)21-15(25)22(13)2)23(16)7-10-5-3-4-6-11(10)18/h3-6,8H,7H2,1-2H3,(H,21,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.0489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.917 g/mol  logS: -6.52827  SlogP: 4.06692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860348  Sterimol/B1: 3.63716  Sterimol/B2: 3.87776  Sterimol/B3: 4.52142
  Sterimol/B4: 8.52448  Sterimol/L: 15.1514 
 
 Surface and Volume Properties
  Accessible surface: 589.931  Positive charged surface: 329.856  Negative charged surface: 260.075  Volume: 343.375
  Hydrophobic surface: 432.939  Hydrophilic surface: 156.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.