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NCID-ZINC01663107

 MMsINC code: MMs02299657
Type: Neutral
Formula: C14H13NO3S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)\C=C\c1cc(O)ccc1
InChI:   InChI=1/C14H13NO3S/c15-19(17,18)14-8-6-11(7-9-14)4-5-12-2-1-3-13(16)10-12/h1-10,16H,(H2,15,17,18)/b5-4+

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Potential Energy
Epot(MMFF94)=39.2247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.328 g/mol  logS: -4.12372  SlogP: 2.21  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186751  Sterimol/B1: 2.57181  Sterimol/B2: 2.99607  Sterimol/B3: 3.06119
  Sterimol/B4: 5.18047  Sterimol/L: 16.2925 
 
 Surface and Volume Properties
  Accessible surface: 500.817  Positive charged surface: 246.141  Negative charged surface: 254.677  Volume: 246.625
  Hydrophobic surface: 316.166  Hydrophilic surface: 184.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02299658
NCID-ZINC01663107