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IBS-ZINC00183411

 MMsINC code: MMs01731494
Type: Neutral
Formula: C11H13N3S2
SMILES:   s1c(nnc1N)CSCc1cc(ccc1)C
InChI:   InChI=1/C11H13N3S2/c1-8-3-2-4-9(5-8)6-15-7-10-13-14-11(12)16-10/h2-5H,6-7H2,1H3,(H2,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.378 g/mol  logS: -4.08305  SlogP: 3.39492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806254  Sterimol/B1: 2.34158  Sterimol/B2: 3.05735  Sterimol/B3: 3.99235
  Sterimol/B4: 5.98874  Sterimol/L: 15.4851 
 
 Surface and Volume Properties
  Accessible surface: 485.282  Positive charged surface: 271.293  Negative charged surface: 213.989  Volume: 232
  Hydrophobic surface: 321.167  Hydrophilic surface: 164.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.