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PUBCHEM-ZINC06489009

 MMsINC code: MMs03763729
Type: Neutral
Formula: C28H22ClN3O6S
SMILES:   Clc1ccc(cc1)C1N2C(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)17-6-8-18(29)9-7-17)26(33)23(39-28)14-20-11-12-22(38-20)21-13-19(32(35)36)10-5-15(21)2/h5-14,25H,4H2,1-3H3/b23-14+/t25-/m0/s1

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Potential Energy
Epot(MMFF94)=131.949 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: 0.151418  Sterimol/B1: 2.35532  Sterimol/B2: 3.6943  Sterimol/B3: 7.62501
  Sterimol/B4: 10.7186  Sterimol/L: 16.4557 
 
 Surface and Volume Properties
  Accessible surface: 769.11  Positive charged surface: 378.072  Negative charged surface: 391.038  Volume: 489.875
  Hydrophobic surface: 566.239  Hydrophilic surface: 202.871
 
 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.