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PUBCHEM-ZINC06489021

 MMsINC code: MMs03763738
Type: Neutral
Formula: C28H22ClN3O7S
SMILES:   Clc1ccc([N+](=O)[O-])cc1-c1oc(cc1)\C=C\1/SC=2N(C(C(C(OCC)=O)
=C(N=2)C)c2ccc(OC)cc2)C/1=O
InChI:   InChI=1/C28H22ClN3O7S/c1-4-38-27(34)24-15(2)30-28-31(25(24)16-5-8-18(37-3)9-6-16)26(33)23(40-28)14-19-10-12-22(39-19)20-13-17(32(35)36)7-11-21(20)29/h5-14,25H,4H2,1-3H3/b23-14+/t25-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 580.017 g/mol  logS: -10.0415  SlogP: 6.4766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270653  Sterimol/B1: 2.32712  Sterimol/B2: 3.50368  Sterimol/B3: 8.99802
  Sterimol/B4: 10.0567  Sterimol/L: 15.4976 
 
 Surface and Volume Properties
  Accessible surface: 780.217  Positive charged surface: 434.385  Negative charged surface: 345.832  Volume: 495.625
  Hydrophobic surface: 595.028  Hydrophilic surface: 185.189
 
 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.