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ENAMINE-ZINC03164631

 MMsINC code: MMs01292138
Type: Neutral
Formula: C7H9N3S2
SMILES:   s1ccnc1NC(=S)NCC=C
InChI:   InChI=1/C7H9N3S2/c1-2-3-8-6(11)10-7-9-4-5-12-7/h2,4-5H,1,3H2,(H2,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.302 g/mol  logS: -2.61243  SlogP: 1.6155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208493  Sterimol/B1: 2.20009  Sterimol/B2: 3.13532  Sterimol/B3: 3.18356
  Sterimol/B4: 3.99023  Sterimol/L: 14.0431 
 
 Surface and Volume Properties
  Accessible surface: 390.06  Positive charged surface: 223.123  Negative charged surface: 166.937  Volume: 177
  Hydrophobic surface: 209.86  Hydrophilic surface: 180.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.