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PUBCHEM-ZINC00384329

 MMsINC code: MMs02668959
Type: Neutral
Formula: C13H11ClN4O2S
SMILES:   Clc1ccc(cc1)-c1n2N=C(OC)C(Sc2nn1)C(=O)C
InChI:   InChI=1/C13H11ClN4O2S/c1-7(19)10-12(20-2)17-18-11(15-16-13(18)21-10)8-3-5-9(14)6-4-8/h3-6,10H,1-2H3/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.776 g/mol  logS: -6.02289  SlogP: 2.4698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409985  Sterimol/B1: 2.4036  Sterimol/B2: 3.80823  Sterimol/B3: 4.6
  Sterimol/B4: 5.49106  Sterimol/L: 15.4774 
 
 Surface and Volume Properties
  Accessible surface: 504.701  Positive charged surface: 238.546  Negative charged surface: 266.155  Volume: 269.875
  Hydrophobic surface: 368.9  Hydrophilic surface: 135.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.