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ENAMINE-ZINC00203565

 MMsINC code: MMs01226808
Type: Neutral
Formula: C18H16NO3S-
SMILES:   S1CC(=O)N(CCc2ccccc2)C1c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C18H17NO3S/c20-16-12-23-17(14-6-8-15(9-7-14)18(21)22)19(16)11-10-13-4-2-1-3-5-13/h1-9,17H,10-12H2,(H,21,22)/p-1/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=49.7003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.396 g/mol  logS: -4.50569  SlogP: 1.96227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11689  Sterimol/B1: 3.40643  Sterimol/B2: 3.4702  Sterimol/B3: 4.35277
  Sterimol/B4: 8.19049  Sterimol/L: 14.7366 
 
 Surface and Volume Properties
  Accessible surface: 567.346  Positive charged surface: 280.233  Negative charged surface: 287.112  Volume: 308.625
  Hydrophobic surface: 400.914  Hydrophilic surface: 166.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules


MMs01226809
ENAMINE-ZINC00203565