MMsINC Database Search


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MMsINC code: MMs02536761

Type: Ionized
Formula: C₁₉H₁₅N₂O₄S-

SMILES:

S(=O)(=O)(N(Cc1ccc(cc1)C(=O)[O-])c1ncccc1)c1ccccc1

InChI:

InChI=1/C19H16N2O4S/c22-19(23)16-11-9-15(10-12-16)14-21(18-8-4-5-13-20-18)26(24,25)17-6-2-1-3-7-17/h1-13H,14H2,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2369 kcal/mol

Physical Properties
Molecular Weight: 367.405 g/mol	logS: -4.17317	SlogP: 2.107	Reactive groups: 0

Topological Properties
Globularity: 0.0827052	Sterimol/B1: 2.97133	Sterimol/B2: 3.0448	Sterimol/B3: 5.04641
Sterimol/B4: 8.85938	Sterimol/L: 15.8885

Surface and Volume Properties
Accessible surface: 578.708	Positive charged surface: 286.514	Negative charged surface: 292.195	Volume: 332.5
Hydrophobic surface: 433.689	Hydrophilic surface: 145.019

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs02536760
NIH-ZINC05338467