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NCID-ZINC01675005

 MMsINC code: MMs02310382
Type: Neutral
Formula: C7H8N2O3S
SMILES:   S=C1NC(=CC(=O)N1)C(OCC)=O
InChI:   InChI=1/C7H8N2O3S/c1-2-12-6(11)4-3-5(10)9-7(13)8-4/h3H,2H2,1H3,(H2,8,9,10,13)

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Potential Energy
Epot(MMFF94)=-7.12943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.218 g/mol  logS: -2.68219  SlogP: -0.5623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176996  Sterimol/B1: 2.37519  Sterimol/B2: 2.37617  Sterimol/B3: 4.51322
  Sterimol/B4: 4.73962  Sterimol/L: 12.3495 
 
 Surface and Volume Properties
  Accessible surface: 386.154  Positive charged surface: 205.892  Negative charged surface: 180.262  Volume: 169.625
  Hydrophobic surface: 146.816  Hydrophilic surface: 239.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.