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PUBCHEM-ZINC02917030

 MMsINC code: MMs02959107
Type: Ionized
Formula: C21H11ClNO5S-
SMILES:   Clc1ccc(N2C(=O)/C(/SC2=O)=C\c2oc(cc2)-c2cc(ccc2)C(=O)[O-])cc
1
InChI:   InChI=1/C21H12ClNO5S/c22-14-4-6-15(7-5-14)23-19(24)18(29-21(23)27)11-16-8-9-17(28-16)12-2-1-3-13(10-12)20(25)26/h1-11H,(H,25,26)/p-1/b18-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.84 g/mol  logS: -7.91942  SlogP: 4.2044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234653  Sterimol/B1: 2.75143  Sterimol/B2: 3.03253  Sterimol/B3: 4.38948
  Sterimol/B4: 8.26569  Sterimol/L: 14.8073 
 
 Surface and Volume Properties
  Accessible surface: 592.91  Positive charged surface: 220.391  Negative charged surface: 372.519  Volume: 356.625
  Hydrophobic surface: 419.284  Hydrophilic surface: 173.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02959106
PUBCHEM-ZINC02917030