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ENAMINE-ZINC02660024

 MMsINC code: MMs01281553
Type: Neutral
Formula: C7H9N3S
SMILES:   s1ccnc1\N=C\1/NCCC/1
InChI:   InChI=1/C7H9N3S/c1-2-6(8-3-1)10-7-9-4-5-11-7/h4-5H,1-3H2,(H,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.8467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.236 g/mol  logS: -1.38564  SlogP: 1.5565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381011  Sterimol/B1: 2.55536  Sterimol/B2: 2.84244  Sterimol/B3: 2.86102
  Sterimol/B4: 4.69769  Sterimol/L: 11.8648 
 
 Surface and Volume Properties
  Accessible surface: 353.147  Positive charged surface: 236.594  Negative charged surface: 116.553  Volume: 156.625
  Hydrophobic surface: 289.993  Hydrophilic surface: 63.154
 
 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.