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PUBCHEM-ZINC04473054

 MMsINC code: MMs03124121
Type: Neutral
Formula: C9H13N3O2S
SMILES:   S(=O)(=O)(N)c1cnccc1N1CCCC1
InChI:   InChI=1/C9H13N3O2S/c10-15(13,14)9-7-11-4-3-8(9)12-5-1-2-6-12/h3-4,7H,1-2,5-6H2,(H2,10,13,14)

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Potential Energy
Epot(MMFF94)=61.2091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.288 g/mol  logS: -0.83314  SlogP: 0.3292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214404  Sterimol/B1: 3.0959  Sterimol/B2: 3.39452  Sterimol/B3: 3.83799
  Sterimol/B4: 6.60256  Sterimol/L: 10.5489 
 
 Surface and Volume Properties
  Accessible surface: 392.032  Positive charged surface: 280.67  Negative charged surface: 111.362  Volume: 199.625
  Hydrophobic surface: 249.841  Hydrophilic surface: 142.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.