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PUBCHEM-ZINC06537084

 MMsINC code: MMs03787781
Type: Ionized
Formula: C13H13N2O4S-
SMILES:   s1ccc(C(=O)N)c1NC(=O)C1CC=CCC1C(=O)[O-]
InChI:   InChI=1/C13H14N2O4S/c14-10(16)9-5-6-20-12(9)15-11(17)7-3-1-2-4-8(7)13(18)19/h1-2,5-8H,3-4H2,(H2,14,16)(H,15,17)(H,18,19)/p-1/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=10.9691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.323 g/mol  logS: -1.99185  SlogP: 0.1178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807238  Sterimol/B1: 3.22776  Sterimol/B2: 3.79895  Sterimol/B3: 4.2343
  Sterimol/B4: 4.97318  Sterimol/L: 13.4773 
 
 Surface and Volume Properties
  Accessible surface: 487.061  Positive charged surface: 251.908  Negative charged surface: 235.153  Volume: 253.125
  Hydrophobic surface: 262.592  Hydrophilic surface: 224.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03787780
PUBCHEM-ZINC06537084