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PUBCHEM-ZINC02063948

 MMsINC code: MMs02868154
Type: Neutral
Formula: C28H23ClN2O5S
SMILES:   Clc1cc(ccc1)-c1oc(cc1)\C=C/1\SC=2N(C(C(C(OCC)=O)=C(N=2)C)c2c
cccc2OC)C\1=O
InChI:   InChI=1/C28H23ClN2O5S/c1-4-35-27(33)24-16(2)30-28-31(25(24)20-10-5-6-11-22(20)34-3)26(32)23(37-28)15-19-12-13-21(36-19)17-8-7-9-18(29)14-17/h5-15,25H,4H2,1-3H3/b23-15-/t25-/m0/s1

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Potential Energy
Epot(MMFF94)=93.9281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 535.02 g/mol  logS: -9.2513  SlogP: 6.5684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836642  Sterimol/B1: 2.48631  Sterimol/B2: 5.39267  Sterimol/B3: 6.06286
  Sterimol/B4: 6.86262  Sterimol/L: 22.2618 
 
 Surface and Volume Properties
  Accessible surface: 782.81  Positive charged surface: 437.22  Negative charged surface: 345.591  Volume: 479.125
  Hydrophobic surface: 678.677  Hydrophilic surface: 104.133
 
 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.