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PUBCHEM-ZINC02915550

 MMsINC code: MMs02958766
Type: Neutral
Formula: C28H22Cl2N2O4S
SMILES:   Clc1cc(Cl)ccc1-c1oc(cc1)\C=C/1\SC=2N(C(C(C(OCC)=O)=C(N=2)C)c
2ccc(cc2)C)C\1=O
InChI:   InChI=1/C28H22Cl2N2O4S/c1-4-35-27(34)24-16(3)31-28-32(25(24)17-7-5-15(2)6-8-17)26(33)23(37-28)14-19-10-12-22(36-19)20-11-9-18(29)13-21(20)30/h5-14,25H,4H2,1-3H3/b23-14-/t25-/m1/s1

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Potential Energy
Epot(MMFF94)=93.5683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 553.466 g/mol  logS: -10.4091  SlogP: 7.52162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702729  Sterimol/B1: 3.06216  Sterimol/B2: 5.61647  Sterimol/B3: 5.66938
  Sterimol/B4: 6.34434  Sterimol/L: 21.3645 
 
 Surface and Volume Properties
  Accessible surface: 806.067  Positive charged surface: 413.878  Negative charged surface: 392.189  Volume: 484.25
  Hydrophobic surface: 690.222  Hydrophilic surface: 115.845
 
 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.