MMsINC Database Search


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MMsINC code: MMs02791430

Type: Ionized
Formula: C₁₆H₁₂NO₂S-

SMILES:

S=C=Nc1ccccc1-c1ccc(cc1)CCC(=O)[O-]

InChI:

InChI=1/C16H13NO2S/c18-16(19)10-7-12-5-8-13(9-6-12)14-3-1-2-4-15(14)17-11-20/h1-6,8-9H,7,10H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0723 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -5.16809	SlogP: 2.77037	Reactive groups: 1

Topological Properties
Globularity: 0.0727858	Sterimol/B1: 2.50256	Sterimol/B2: 3.57093	Sterimol/B3: 3.95351
Sterimol/B4: 7.84268	Sterimol/L: 15.7704

Surface and Volume Properties
Accessible surface: 515.193	Positive charged surface: 251.003	Negative charged surface: 261.975	Volume: 268.625
Hydrophobic surface: 317.575	Hydrophilic surface: 197.618

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

search links for this molecule:

Parent related molecule:

MMs02791429
PUBCHEM-ZINC01256806