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PUBCHEM-ZINC03610608

 MMsINC code: MMs03021807
Type: Neutral
Formula: C14H13NO3S
SMILES:   S1(=O)(=O)N(c2c(cccc2)C(O)c2c1cccc2)C
InChI:   InChI=1/C14H13NO3S/c1-15-12-8-4-2-6-10(12)14(16)11-7-3-5-9-13(11)19(15,17)18/h2-9,14,16H,1H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=67.8261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.328 g/mol  logS: -3.01572  SlogP: 2.0023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189321  Sterimol/B1: 2.43244  Sterimol/B2: 2.94708  Sterimol/B3: 5.00081
  Sterimol/B4: 6.96964  Sterimol/L: 12.473 
 
 Surface and Volume Properties
  Accessible surface: 444.08  Positive charged surface: 246.271  Negative charged surface: 197.809  Volume: 239
  Hydrophobic surface: 354.617  Hydrophilic surface: 89.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.