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CHEMDIV-ZINC00955928

 MMsINC code: MMs00860303
Type: Ionized
Formula: C18H15N2O4S-
SMILES:   s1cc(nc1Nc1cc(O)c(cc1)C(=O)[O-])-c1cc(C)c(OC)cc1
InChI:   InChI=1/C18H16N2O4S/c1-10-7-11(3-6-16(10)24-2)14-9-25-18(20-14)19-12-4-5-13(17(22)23)15(21)8-12/h3-9,21H,1-2H3,(H,19,20)(H,22,23)/p-1

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Potential Energy
Epot(MMFF94)=47.4011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.394 g/mol  logS: -4.9505  SlogP: 2.93982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00974965  Sterimol/B1: 2.19671  Sterimol/B2: 2.50213  Sterimol/B3: 3.27365
  Sterimol/B4: 6.75345  Sterimol/L: 20.4452 
 
 Surface and Volume Properties
  Accessible surface: 595.804  Positive charged surface: 333.421  Negative charged surface: 262.384  Volume: 318.25
  Hydrophobic surface: 439.43  Hydrophilic surface: 156.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00860302
CHEMDIV-ZINC00955928