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ENAMINE-ZINC03408011

 MMsINC code: MMs01423985
Type: Ionized
Formula: C12H11N2O4S-
SMILES:   S(CC1(NC(=O)NC1=O)C)c1ccccc1C(=O)[O-]
InChI:   InChI=1/C12H12N2O4S/c1-12(10(17)13-11(18)14-12)6-19-8-5-3-2-4-7(8)9(15)16/h2-5H,6H2,1H3,(H,15,16)(H2,13,14,17,18)/p-1/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=25.3303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.296 g/mol  logS: -3.51328  SlogP: -0.2597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103257  Sterimol/B1: 2.28901  Sterimol/B2: 4.15953  Sterimol/B3: 5.11368
  Sterimol/B4: 5.86673  Sterimol/L: 13.0314 
 
 Surface and Volume Properties
  Accessible surface: 475.105  Positive charged surface: 231.642  Negative charged surface: 243.463  Volume: 237.375
  Hydrophobic surface: 212.838  Hydrophilic surface: 262.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01423984
ENAMINE-ZINC03408011