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PUBCHEM-ZINC05504519

 MMsINC code: MMs03290894
Type: Ionized
Formula: C20H19N2O4S-
SMILES:   S(=O)(=O)(N1C(Cc2c([nH]c3c2cccc3)C1C)C(=O)[O-])c1ccc(cc1)C
InChI:   InChI=1/C20H20N2O4S/c1-12-7-9-14(10-8-12)27(25,26)22-13(2)19-16(11-18(22)20(23)24)15-5-3-4-6-17(15)21-19/h3-10,13,18,21H,11H2,1-2H3,(H,23,24)/p-1/t13-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.448 g/mol  logS: -4.75045  SlogP: 1.99829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.349974  Sterimol/B1: 2.05697  Sterimol/B2: 3.53502  Sterimol/B3: 5.17371
  Sterimol/B4: 9.47109  Sterimol/L: 12.1511 
 
 Surface and Volume Properties
  Accessible surface: 580.709  Positive charged surface: 304.995  Negative charged surface: 272.399  Volume: 347.75
  Hydrophobic surface: 423.464  Hydrophilic surface: 157.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03290893
PUBCHEM-ZINC05504519