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PUBCHEM-ZINC06537084

 MMsINC code: MMs03787780
Type: Neutral
Formula: C13H14N2O4S
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)/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=34.1838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.331 g/mol  logS: -1.7314  SlogP: 1.4525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480815  Sterimol/B1: 2.8663  Sterimol/B2: 3.3482  Sterimol/B3: 4.01633
  Sterimol/B4: 5.65094  Sterimol/L: 13.3893 
 
 Surface and Volume Properties
  Accessible surface: 489.828  Positive charged surface: 281.207  Negative charged surface: 208.621  Volume: 252.5
  Hydrophobic surface: 266.524  Hydrophilic surface: 223.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03787781
PUBCHEM-ZINC06537084