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IBS-ZINC06665347

 MMsINC code: MMs01964329
Type: Neutral
Formula: C13H14N2O4S
SMILES:   s1c2CC(CCc2c2c1NC(=O)N(CC(O)=O)C2=O)C
InChI:   InChI=1/C13H14N2O4S/c1-6-2-3-7-8(4-6)20-11-10(7)12(18)15(5-9(16)17)13(19)14-11/h6H,2-5H2,1H3,(H,14,19)(H,16,17)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=4.31324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.331 g/mol  logS: -3.39679  SlogP: 1.94514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468278  Sterimol/B1: 2.91207  Sterimol/B2: 3.33718  Sterimol/B3: 3.34998
  Sterimol/B4: 5.31391  Sterimol/L: 14.7248 
 
 Surface and Volume Properties
  Accessible surface: 475.157  Positive charged surface: 300.056  Negative charged surface: 175.101  Volume: 249.5
  Hydrophobic surface: 265.379  Hydrophilic surface: 209.778
 
 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


MMs01964330
IBS-ZINC06665347