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NCID-ZINC01580444

 MMsINC code: MMs02238046
Type: Tautomer
Formula: C5H7IN2S
SMILES:   Ic1n(C)c(SC)nc1
InChI:   InChI=1/C5H7IN2S/c1-8-4(6)3-7-5(8)9-2/h3H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.20347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.095 g/mol  logS: -2.80903  SlogP: 2.1058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400182  Sterimol/B1: 2.20778  Sterimol/B2: 2.37647  Sterimol/B3: 2.51269
  Sterimol/B4: 6.02465  Sterimol/L: 11.5008 
 
 Surface and Volume Properties
  Accessible surface: 346.958  Positive charged surface: 178.989  Negative charged surface: 167.97  Volume: 158
  Hydrophobic surface: 293.208  Hydrophilic surface: 53.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02238045
NCID-ZINC01580444