MMsINC Database Search


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MMsINC code: MMs01334523

Type: Tautomer
Formula: C₁₈H₁₅N₂O₃S-

SMILES:

S(=O)([O-])(=NC(=O)Nc1c2c(ccc1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C18H16N2O3S/c1-13-9-11-15(12-10-13)24(22,23)20-18(21)19-17-8-4-6-14-5-2-3-7-16(14)17/h2-12H,1H3,(H2,19,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.476 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -5.85133	SlogP: 4.44272	Reactive groups: 0

Topological Properties
Globularity: 0.0889314	Sterimol/B1: 2.56137	Sterimol/B2: 3.7238	Sterimol/B3: 6.41112
Sterimol/B4: 6.52821	Sterimol/L: 17.0347

Surface and Volume Properties
Accessible surface: 577.727	Positive charged surface: 277.102	Negative charged surface: 290.142	Volume: 308.375
Hydrophobic surface: 470.085	Hydrophilic surface: 107.642

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs01334522
ENAMINE-ZINC03257570