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NCID-ZINC02024849

 MMsINC code: MMs02378040
Type: Neutral
Formula: C5H7N3OS
SMILES:   s1ccnc1NC(=O)NC
InChI:   InChI=1/C5H7N3OS/c1-6-4(9)8-5-7-2-3-10-5/h2-3H,1H3,(H2,6,7,8,9)

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Potential Energy
Epot(MMFF94)=-5.00531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.197 g/mol  logS: -0.89956  SlogP: 0.8944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113385  Sterimol/B1: 2.37497  Sterimol/B2: 2.37542  Sterimol/B3: 3.09742
  Sterimol/B4: 3.52525  Sterimol/L: 11.8268 
 
 Surface and Volume Properties
  Accessible surface: 329.017  Positive charged surface: 232.261  Negative charged surface: 96.7558  Volume: 135.875
  Hydrophobic surface: 222.137  Hydrophilic surface: 106.88
 
 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.