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PUBCHEM-ZINC06489044

 MMsINC code: MMs03763765
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)=56.6482 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: 0.367782  Sterimol/B1: 2.44155  Sterimol/B2: 4.8762  Sterimol/B3: 8.79732
  Sterimol/B4: 10.3104  Sterimol/L: 15.8423 
 
 Surface and Volume Properties
  Accessible surface: 818.603  Positive charged surface: 443.381  Negative charged surface: 375.223  Volume: 502.625
  Hydrophobic surface: 631.797  Hydrophilic surface: 186.806
 
 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:


MMs03763764
PUBCHEM-ZINC06489044