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ASINEX-ZINC00313982

 MMsINC code: MMs00116691
Type: Neutral
Formula: C8H10N2O3S
SMILES:   s1cc(nc1NC(=O)CCC(O)=O)C
InChI:   InChI=1/C8H10N2O3S/c1-5-4-14-8(9-5)10-6(11)2-3-7(12)13/h4H,2-3H2,1H3,(H,12,13)(H,9,10,11)

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Potential Energy
Epot(MMFF94)=10.9775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.245 g/mol  logS: -1.13141  SlogP: 1.25482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138834  Sterimol/B1: 2.37669  Sterimol/B2: 2.51213  Sterimol/B3: 2.53331
  Sterimol/B4: 4.37254  Sterimol/L: 15.2133 
 
 Surface and Volume Properties
  Accessible surface: 419.095  Positive charged surface: 248.808  Negative charged surface: 170.288  Volume: 183.625
  Hydrophobic surface: 245.719  Hydrophilic surface: 173.376
 
 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


MMs00116692
ASINEX-ZINC00313982