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PUBCHEM-ZINC06227517

 MMsINC code: MMs03622583
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)c2ccccc2OC)C/1=O
InChI:   InChI=1/C28H22ClN3O7S/c1-4-38-27(34)24-15(2)30-28-31(25(24)18-7-5-6-8-21(18)37-3)26(33)23(40-28)14-17-10-12-22(39-17)19-13-16(32(35)36)9-11-20(19)29/h5-14,25H,4H2,1-3H3/b23-14+/t25-/m1/s1

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Potential Energy
Epot(MMFF94)=145.369 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: 0.170688  Sterimol/B1: 2.65816  Sterimol/B2: 3.40723  Sterimol/B3: 5.82381
  Sterimol/B4: 10.6931  Sterimol/L: 15.6996 
 
 Surface and Volume Properties
  Accessible surface: 770.654  Positive charged surface: 421.102  Negative charged surface: 349.551  Volume: 495.25
  Hydrophobic surface: 587.36  Hydrophilic surface: 183.294
 
 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.