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PUBCHEM-ZINC06489030

 MMsINC code: MMs03763746
Type: Ionized
Formula: C29H22ClN2O6S-
SMILES:   Clc1ccc(cc1C(=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)18-9-11-21(30)20(13-18)27(34)35/h5-14,25H,4H2,1-3H3,(H,34,35)/p-1/b23-14+/t25-/m1/s1

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Potential Energy
Epot(MMFF94)=50.4141 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: 0.292264  Sterimol/B1: 2.37371  Sterimol/B2: 3.33144  Sterimol/B3: 9.57501
  Sterimol/B4: 10.0123  Sterimol/L: 15.7555 
 
 Surface and Volume Properties
  Accessible surface: 783.814  Positive charged surface: 393.346  Negative charged surface: 390.468  Volume: 498.125
  Hydrophobic surface: 611.08  Hydrophilic surface: 172.734
 
 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:


MMs03763745
PUBCHEM-ZINC06489030