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ENAMINE-ZINC03205204

 MMsINC code: MMs01305632
Type: Neutral
Formula: C9H13N3OS
SMILES:   s1cc(nc1\N=C\N1CCOCC1)C
InChI:   InChI=1/C9H13N3OS/c1-8-6-14-9(11-8)10-7-12-2-4-13-5-3-12/h6-7H,2-5H2,1H3/b10-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.289 g/mol  logS: -1.54827  SlogP: 1.44352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381387  Sterimol/B1: 2.96231  Sterimol/B2: 3.18507  Sterimol/B3: 3.25365
  Sterimol/B4: 4.84062  Sterimol/L: 13.8088 
 
 Surface and Volume Properties
  Accessible surface: 431.38  Positive charged surface: 311.182  Negative charged surface: 120.198  Volume: 199
  Hydrophobic surface: 350.807  Hydrophilic surface: 80.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.