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IBS-ZINC02169501

 MMsINC code: MMs01797785
Type: Neutral
Formula: C7H10N2O3S
SMILES:   S=C1NC(CCC(O)=O)C(=O)N1C
InChI:   InChI=1/C7H10N2O3S/c1-9-6(12)4(8-7(9)13)2-3-5(10)11/h4H,2-3H2,1H3,(H,8,13)(H,10,11)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=2.36772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.234 g/mol  logS: -1.34898  SlogP: -0.4337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796648  Sterimol/B1: 2.6874  Sterimol/B2: 3.34467  Sterimol/B3: 3.74309
  Sterimol/B4: 5.2962  Sterimol/L: 12.5186 
 
 Surface and Volume Properties
  Accessible surface: 385.254  Positive charged surface: 229.771  Negative charged surface: 155.483  Volume: 172.375
  Hydrophobic surface: 151.794  Hydrophilic surface: 233.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01797786
IBS-ZINC02169501