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PUBCHEM-ZINC02059960

 MMsINC code: MMs02867613
Type: Neutral
Formula: C29H23ClN2O6S
SMILES:   Clc1ccccc1-c1oc(cc1)\C=C/1\SC=2N(C(C(C(OCC)=O)=C(N=2)C)c2ccc
(OC(=O)C)cc2)C\1=O
InChI:   InChI=1/C29H23ClN2O6S/c1-4-36-28(35)25-16(2)31-29-32(26(25)18-9-11-19(12-10-18)37-17(3)33)27(34)24(39-29)15-20-13-14-23(38-20)21-7-5-6-8-22(21)30/h5-15,26H,4H2,1-3H3/b24-15-/t26-/m0/s1

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Potential Energy
Epot(MMFF94)=108.598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 563.03 g/mol  logS: -9.55444  SlogP: 6.4851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685939  Sterimol/B1: 2.65468  Sterimol/B2: 4.43014  Sterimol/B3: 5.41102
  Sterimol/B4: 9.90239  Sterimol/L: 20.3145 
 
 Surface and Volume Properties
  Accessible surface: 838.479  Positive charged surface: 460.338  Negative charged surface: 378.141  Volume: 497.125
  Hydrophobic surface: 679.667  Hydrophilic surface: 158.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.