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PUBCHEM-ZINC01286634

 MMsINC code: MMs02794599
Type: Neutral
Formula: C9H12N2S
SMILES:   S(CC)c1ncnc2c1CCC2
InChI:   InChI=1/C9H12N2S/c1-2-12-9-7-4-3-5-8(7)10-6-11-9/h6H,2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.8833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.275 g/mol  logS: -2.5212  SlogP: 2.07724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411368  Sterimol/B1: 2.65269  Sterimol/B2: 2.82003  Sterimol/B3: 2.85189
  Sterimol/B4: 5.78105  Sterimol/L: 12.1838 
 
 Surface and Volume Properties
  Accessible surface: 387.246  Positive charged surface: 284.729  Negative charged surface: 102.517  Volume: 178.25
  Hydrophobic surface: 274.202  Hydrophilic surface: 113.044
 
 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.