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PUBCHEM-ZINC02854825

 MMsINC code: MMs02940477
Type: Ionized
Formula: C29H22ClN2O6S-
SMILES:   Clc1cc(ccc1C(=O)[O-])-c1oc(cc1)\C=C/1\SC=2N(C(C(C(OCC)=O)=C(
N=2)C)c2ccc(cc2)C)C\1=O
InChI:   InChI=1/C29H23ClN2O6S/c1-4-37-28(36)24-16(3)31-29-32(25(24)17-7-5-15(2)6-8-17)26(33)23(39-29)14-19-10-12-22(38-19)18-9-11-20(27(34)35)21(30)13-18/h5-14,25H,4H2,1-3H3,(H,34,35)/p-1/b23-14-/t25-/m0/s1

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Potential Energy
Epot(MMFF94)=48.0688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 562.022 g/mol  logS: -9.90469  SlogP: 5.23172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947194  Sterimol/B1: 2.29932  Sterimol/B2: 4.51036  Sterimol/B3: 7.72454
  Sterimol/B4: 7.85324  Sterimol/L: 21.6324 
 
 Surface and Volume Properties
  Accessible surface: 843.621  Positive charged surface: 419.598  Negative charged surface: 424.023  Volume: 495.25
  Hydrophobic surface: 641.289  Hydrophilic surface: 202.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs02940476
PUBCHEM-ZINC02854825