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PUBCHEM-ZINC02917681

 MMsINC code: MMs02959179
Type: Neutral
Formula: C28H22ClN3O6S
SMILES:   Clc1ccccc1C1N2C(S\C(=C\c3oc(cc3)-c3ccc(cc3[N+](=O)[O-])C)\C2
=O)=NC(C)=C1C(OCC)=O
InChI:   InChI=1/C28H22ClN3O6S/c1-4-37-27(34)24-16(3)30-28-31(25(24)18-7-5-6-8-20(18)29)26(33)23(39-28)14-17-10-12-22(38-17)19-11-9-15(2)13-21(19)32(35)36/h5-14,25H,4H2,1-3H3/b23-14-/t25-/m1/s1

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Potential Energy
Epot(MMFF94)=123.869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 564.018 g/mol  logS: -10.4651  SlogP: 6.77642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554901  Sterimol/B1: 3.42817  Sterimol/B2: 3.63177  Sterimol/B3: 5.07417
  Sterimol/B4: 8.06768  Sterimol/L: 20.9584 
 
 Surface and Volume Properties
  Accessible surface: 801.057  Positive charged surface: 411.084  Negative charged surface: 389.973  Volume: 489.5
  Hydrophobic surface: 629.604  Hydrophilic surface: 171.453
 
 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.