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IBS-ZINC02195949

 MMsINC code: MMs01798812
Type: Ionized
Formula: C19H12N3O3S2-
SMILES:   S1\C(=C\c2[nH]c3c(n2)cccc3)\C(=O)N(C(C(=O)[O-])c2ccccc2)C1=S
InChI:   InChI=1/C19H13N3O3S2/c23-17-14(10-15-20-12-8-4-5-9-13(12)21-15)27-19(26)22(17)16(18(24)25)11-6-2-1-3-7-11/h1-10,16H,(H,20,21)(H,24,25)/p-1/b14-10-/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.455 g/mol  logS: -6.51366  SlogP: 2.3508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864836  Sterimol/B1: 2.86926  Sterimol/B2: 2.9117  Sterimol/B3: 6.66644
  Sterimol/B4: 7.867  Sterimol/L: 17.0388 
 
 Surface and Volume Properties
  Accessible surface: 611.744  Positive charged surface: 261.274  Negative charged surface: 350.47  Volume: 339.125
  Hydrophobic surface: 382.668  Hydrophilic surface: 229.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01798811
IBS-ZINC02195949