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PUBCHEM-ZINC02987120

 MMsINC code: MMs02975157
Type: Neutral
Formula: C28H23ClN2O4S
SMILES:   Clc1cc(-c2oc(cc2)\C=C/2\SC=3N(C(C(C(OCC)=O)=C(N=3)C)c3ccccc3
)C\2=O)c(cc1)C
InChI:   InChI=1/C28H23ClN2O4S/c1-4-34-27(33)24-17(3)30-28-31(25(24)18-8-6-5-7-9-18)26(32)23(36-28)15-20-12-13-22(35-20)21-14-19(29)11-10-16(21)2/h5-15,25H,4H2,1-3H3/b23-15-/t25-/m1/s1

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Potential Energy
Epot(MMFF94)=91.7092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 519.021 g/mol  logS: -9.67484  SlogP: 6.86822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624917  Sterimol/B1: 3.09195  Sterimol/B2: 5.50296  Sterimol/B3: 5.81176
  Sterimol/B4: 5.98768  Sterimol/L: 21.7241 
 
 Surface and Volume Properties
  Accessible surface: 766.288  Positive charged surface: 417.943  Negative charged surface: 348.345  Volume: 469
  Hydrophobic surface: 658.618  Hydrophilic surface: 107.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.