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PUBCHEM-ZINC02915601

 MMsINC code: MMs02958780
Type: Ionized
Formula: C29H22ClN2O7S-
SMILES:   Clc1ccc(cc1C(=O)[O-])-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/C29H23ClN2O7S/c1-4-38-28(36)24-15(2)31-29-32(25(24)16-5-8-18(37-3)9-6-16)26(33)23(40-29)14-19-10-12-22(39-19)17-7-11-21(30)20(13-17)27(34)35/h5-14,25H,4H2,1-3H3,(H,34,35)/p-1/b23-14-/t25-/m0/s1

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Potential Energy
Epot(MMFF94)=56.7276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 578.021 g/mol  logS: -9.48115  SlogP: 4.9319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157404  Sterimol/B1: 3.44554  Sterimol/B2: 3.81604  Sterimol/B3: 7.81519
  Sterimol/B4: 9.32662  Sterimol/L: 20.5058 
 
 Surface and Volume Properties
  Accessible surface: 858.601  Positive charged surface: 449.811  Negative charged surface: 408.79  Volume: 504.25
  Hydrophobic surface: 644.769  Hydrophilic surface: 213.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02958779
PUBCHEM-ZINC02915601