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ENAMINE-ZINC03189204

 MMsINC code: MMs01300525
Type: Neutral
Formula: C23H20NO3S-
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)/p-1

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Potential Energy
Epot(MMFF94)=69.3026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.483 g/mol  logS: -6.34247  SlogP: 3.76094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115456  Sterimol/B1: 2.1947  Sterimol/B2: 4.25142  Sterimol/B3: 4.75978
  Sterimol/B4: 9.22839  Sterimol/L: 16.5738 
 
 Surface and Volume Properties
  Accessible surface: 643.72  Positive charged surface: 371.703  Negative charged surface: 272.017  Volume: 369.875
  Hydrophobic surface: 549.06  Hydrophilic surface: 94.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules


MMs01300526
ENAMINE-ZINC03189204