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KEYORGANICS-ZINC00338008

 MMsINC code: MMs02093450
Type: Neutral
Formula: C6H8N2S
SMILES:   S(C)c1nc(ccn1)C
InChI:   InChI=1/C6H8N2S/c1-5-3-4-7-6(8-5)9-2/h3-4H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.46152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.21 g/mol  logS: -2.22427  SlogP: 1.50692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285357  Sterimol/B1: 2.37623  Sterimol/B2: 2.51204  Sterimol/B3: 2.95591
  Sterimol/B4: 5.01872  Sterimol/L: 11.0153 
 
 Surface and Volume Properties
  Accessible surface: 328.167  Positive charged surface: 203.848  Negative charged surface: 124.319  Volume: 136.125
  Hydrophobic surface: 257.872  Hydrophilic surface: 70.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.