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CHEMBRIDGE-ZINC02890052

 MMsINC code: MMs00736457
Type: Ionized
Formula: C19H16NO4S-
SMILES:   S(C1CC(=O)N(CCc2ccccc2)C1=O)c1ccccc1C(=O)[O-]
InChI:   InChI=1/C19H17NO4S/c21-17-12-16(25-15-9-5-4-8-14(15)19(23)24)18(22)20(17)11-10-13-6-2-1-3-7-13/h1-9,16H,10-12H2,(H,23,24)/p-1/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=43.8254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.406 g/mol  logS: -4.95015  SlogP: 1.51237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267752  Sterimol/B1: 3.14575  Sterimol/B2: 3.26714  Sterimol/B3: 4.16898
  Sterimol/B4: 6.05183  Sterimol/L: 17.7662 
 
 Surface and Volume Properties
  Accessible surface: 594.896  Positive charged surface: 296.954  Negative charged surface: 297.943  Volume: 322.875
  Hydrophobic surface: 435.747  Hydrophilic surface: 159.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00736456
CHEMBRIDGE-ZINC02890052