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OTAVA-ZINC06143543

 MMsINC code: MMs02606095
Type: Tautomer
Formula: C26H19ClN2O4S
SMILES:   Clc1ccc(cc1)C(=O)C=1C(N(C(=O)C=1O)c1sc2cc(OCC)ccc2n1)c1ccccc
1
InChI:   InChI=1/C26H19ClN2O4S/c1-2-33-18-12-13-19-20(14-18)34-26(28-19)29-22(15-6-4-3-5-7-15)21(24(31)25(29)32)23(30)16-8-10-17(27)11-9-16/h3-14,22,31H,2H2,1H3/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=100.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.967 g/mol  logS: -8.08519  SlogP: 6.2268  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.133663  Sterimol/B1: 4.68925  Sterimol/B2: 5.32339  Sterimol/B3: 6.24302
  Sterimol/B4: 7.03852  Sterimol/L: 20.0939 
 
 Surface and Volume Properties
  Accessible surface: 757.532  Positive charged surface: 386.882  Negative charged surface: 370.65  Volume: 433.375
  Hydrophobic surface: 607.923  Hydrophilic surface: 149.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02606094
OTAVA-ZINC06143543