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ANALYTICONDISCOVERY-ZINC04237095

 MMsINC code: MMs00032949
Type: Ionized
Formula: C25H23N2O4S-
SMILES:   S(CC(=O)N1CC2CC(C1)CN1C2=CC=C(c2cc3c(cc2)cccc3)C1=O)CC(=O)[O
-]
InChI:   InChI=1/C25H24N2O4S/c28-23(14-32-15-24(29)30)26-11-16-9-20(13-26)22-8-7-21(25(31)27(22)12-16)19-6-5-17-3-1-2-4-18(17)10-19/h1-8,10,16,20H,9,11-15H2,(H,29,30)/p-1/t16-,20+/m0/s1

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Potential Energy
Epot(MMFF94)=108.925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.535 g/mol  logS: -6.18553  SlogP: 1.9107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10764  Sterimol/B1: 3.67121  Sterimol/B2: 4.6326  Sterimol/B3: 5.45628
  Sterimol/B4: 8.54552  Sterimol/L: 16.8455 
 
 Surface and Volume Properties
  Accessible surface: 699.583  Positive charged surface: 391.28  Negative charged surface: 296.349  Volume: 414.25
  Hydrophobic surface: 519.985  Hydrophilic surface: 179.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00032948
ANALYTICONDISCOVERY-ZINC04237095