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PUBCHEM-ZINC02918540

 MMsINC code: MMs02959356
Type: Neutral
Formula: C28H22ClN3O6S
SMILES:   Clc1ccccc1C1N2C(S\C(=C\c3oc(cc3)-c3cc([N+](=O)[O-])ccc3C)\C2
=O)=NC(C)=C1C(OCC)=O
InChI:   InChI=1/C28H22ClN3O6S/c1-4-37-27(34)24-16(3)30-28-31(25(24)19-7-5-6-8-21(19)29)26(33)23(39-28)14-18-11-12-22(38-18)20-13-17(32(35)36)10-9-15(20)2/h5-14,25H,4H2,1-3H3/b23-14-/t25-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.149 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: 0.0602432  Sterimol/B1: 3.53229  Sterimol/B2: 3.72505  Sterimol/B3: 5.101
  Sterimol/B4: 7.43978  Sterimol/L: 21.9178 
 
 Surface and Volume Properties
  Accessible surface: 809.115  Positive charged surface: 396.191  Negative charged surface: 412.924  Volume: 488.625
  Hydrophobic surface: 608.827  Hydrophilic surface: 200.288
 
 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.