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ENAMINE-ZINC03189204

 MMsINC code: MMs01300526
Type: Tautomer
Formula: C23H21NO3S
SMILES:   s1c2c(CCCC2)c(C(O)=O)c1NC(=O)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H21NO3S/c25-21(19(15-9-3-1-4-10-15)16-11-5-2-6-12-16)24-22-20(23(26)27)17-13-7-8-14-18(17)28-22/h1-6,9-12,19H,7-8,13-14H2,(H,24,25)(H,26,27)

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Potential Energy
Epot(MMFF94)=109.583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.491 g/mol  logS: -6.08202  SlogP: 5.09564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0996931  Sterimol/B1: 2.4047  Sterimol/B2: 3.14892  Sterimol/B3: 5.60572
  Sterimol/B4: 8.86094  Sterimol/L: 15.9176 
 
 Surface and Volume Properties
  Accessible surface: 655.882  Positive charged surface: 388.314  Negative charged surface: 267.568  Volume: 369.375
  Hydrophobic surface: 553.046  Hydrophilic surface: 102.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01300525
ENAMINE-ZINC03189204