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ASINEX-ZINC00271859

 MMsINC code: MMs00104765
Type: Neutral
Formula: C10H12N2O3S
SMILES:   s1cc(nc1NC(=O)CCC(O)=O)C1CC1
InChI:   InChI=1/C10H12N2O3S/c13-8(3-4-9(14)15)12-10-11-7(5-16-10)6-1-2-6/h5-6H,1-4H2,(H,14,15)(H,11,12,13)

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Potential Energy
Epot(MMFF94)=21.2687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.283 g/mol  logS: -1.43291  SlogP: 1.8238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218781  Sterimol/B1: 2.43895  Sterimol/B2: 2.64554  Sterimol/B3: 3.40941
  Sterimol/B4: 4.57636  Sterimol/L: 16.6166 
 
 Surface and Volume Properties
  Accessible surface: 461.161  Positive charged surface: 273.452  Negative charged surface: 187.709  Volume: 213.625
  Hydrophobic surface: 245.665  Hydrophilic surface: 215.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00104766
ASINEX-ZINC00271859