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CHEMBRIDGE-ZINC04580968

 MMsINC code: MMs00772123
Type: Neutral
Formula: C9H8IN3S2
SMILES:   Ic1cc(ccc1)CSc1sc(nn1)N
InChI:   InChI=1/C9H8IN3S2/c10-7-3-1-2-6(4-7)5-14-9-13-12-8(11)15-9/h1-4H,5H2,(H2,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.9301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.22 g/mol  logS: -5.42653  SlogP: 3.2836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301106  Sterimol/B1: 2.42592  Sterimol/B2: 2.93913  Sterimol/B3: 3.53595
  Sterimol/B4: 6.55267  Sterimol/L: 15.3623 
 
 Surface and Volume Properties
  Accessible surface: 472.543  Positive charged surface: 186.375  Negative charged surface: 286.167  Volume: 228.875
  Hydrophobic surface: 304.005  Hydrophilic surface: 168.538
 
 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.