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PUBCHEM-ZINC06119132

 MMsINC code: MMs03548104
Type: Neutral
Formula: C7H7N3OS
SMILES:   S(C1NC(=O)C1)c1ncccn1
InChI:   InChI=1/C7H7N3OS/c11-5-4-6(10-5)12-7-8-2-1-3-9-7/h1-3,6H,4H2,(H,10,11)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=-2.67191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.219 g/mol  logS: -1.99494  SlogP: 0.4147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703654  Sterimol/B1: 2.94785  Sterimol/B2: 3.0303  Sterimol/B3: 3.17553
  Sterimol/B4: 4.30335  Sterimol/L: 11.8296 
 
 Surface and Volume Properties
  Accessible surface: 354.923  Positive charged surface: 188.756  Negative charged surface: 117.157  Volume: 158
  Hydrophobic surface: 193.796  Hydrophilic surface: 161.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.