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PUBCHEM-ZINC04314927

 MMsINC code: MMs03113351
Type: Neutral
Formula: C11H11ClN6O2S
SMILES:   Clc1ccccc1-c1nnc(SCC(=O)NC(=O)N)n1N
InChI:   InChI=1/C11H11ClN6O2S/c12-7-4-2-1-3-6(7)9-16-17-11(18(9)14)21-5-8(19)15-10(13)20/h1-4H,5,14H2,(H3,13,15,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.768 g/mol  logS: -5.51349  SlogP: 0.5993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00388291  Sterimol/B1: 2.34148  Sterimol/B2: 2.40847  Sterimol/B3: 3.19949
  Sterimol/B4: 5.97597  Sterimol/L: 18.6 
 
 Surface and Volume Properties
  Accessible surface: 532.898  Positive charged surface: 284.377  Negative charged surface: 248.522  Volume: 264
  Hydrophobic surface: 251.964  Hydrophilic surface: 280.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.