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MAYBRIDGE-ZINC00119314

 MMsINC code: MMs02134939
Type: Neutral
Formula: C14H13NO5S2
SMILES:   s1c(cc(NC(=O)CCC(O)=O)c1C(OC)=O)-c1sccc1
InChI:   InChI=1/C14H13NO5S2/c1-20-14(19)13-8(15-11(16)4-5-12(17)18)7-10(22-13)9-3-2-6-21-9/h2-3,6-7H,4-5H2,1H3,(H,15,16)(H,17,18)

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Potential Energy
Epot(MMFF94)=42.8546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.392 g/mol  logS: -3.55278  SlogP: 3.0665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113519  Sterimol/B1: 2.17903  Sterimol/B2: 2.35444  Sterimol/B3: 2.50993
  Sterimol/B4: 11.7933  Sterimol/L: 16.3021 
 
 Surface and Volume Properties
  Accessible surface: 563.186  Positive charged surface: 318.205  Negative charged surface: 244.98  Volume: 283.625
  Hydrophobic surface: 398.104  Hydrophilic surface: 165.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02134940
MAYBRIDGE-ZINC00119314