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PUBCHEM-ZINC06227500

 MMsINC code: MMs03622569
Type: Neutral
Formula: C28H22Cl2N2O5S
SMILES:   Clc1ccc(Cl)cc1-c1oc(cc1)\C=C\1/SC=2N(C(C(C(OCC)=O)=C(N=2)C)c
2ccccc2OC)C/1=O
InChI:   InChI=1/C28H22Cl2N2O5S/c1-4-36-27(34)24-15(2)31-28-32(25(24)18-7-5-6-8-21(18)35-3)26(33)23(38-28)14-17-10-12-22(37-17)19-13-16(29)9-11-20(19)30/h5-14,25H,4H2,1-3H3/b23-14+/t25-/m1/s1

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Potential Energy
Epot(MMFF94)=110.656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 569.465 g/mol  logS: -9.98559  SlogP: 7.2218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210512  Sterimol/B1: 2.37657  Sterimol/B2: 5.50907  Sterimol/B3: 5.61083
  Sterimol/B4: 10.5747  Sterimol/L: 14.9017 
 
 Surface and Volume Properties
  Accessible surface: 800.295  Positive charged surface: 438.801  Negative charged surface: 361.494  Volume: 489.375
  Hydrophobic surface: 690.496  Hydrophilic surface: 109.799
 
 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.