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PUBCHEM-ZINC06489046

 MMsINC code: MMs03763769
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)c2ccccc2OC)C/1=O
InChI:   InChI=1/C29H23ClN2O7S/c1-4-38-28(36)24-15(2)31-29-32(25(24)18-7-5-6-8-22(18)37-3)26(33)23(40-29)14-17-10-12-21(39-17)16-9-11-20(30)19(13-16)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)=56.7982 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: 0.20925  Sterimol/B1: 2.48283  Sterimol/B2: 4.46204  Sterimol/B3: 7.11063
  Sterimol/B4: 10.7999  Sterimol/L: 16.2954 
 
 Surface and Volume Properties
  Accessible surface: 793.449  Positive charged surface: 420.176  Negative charged surface: 373.273  Volume: 505.375
  Hydrophobic surface: 624.177  Hydrophilic surface: 169.272
 
 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:


MMs03763768
PUBCHEM-ZINC06489046