MMsINC Database Search


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MMsINC code: MMs00081672

Type: Ionized
Formula: C₁₆H₁₈NO₂S-

SMILES:

S(CCC(=O)[O-])c1c2c(nc(C)c1CCC)cccc2

InChI:

InChI=1/C16H19NO2S/c1-3-6-12-11(2)17-14-8-5-4-7-13(14)16(12)20-10-9-15(18)19/h4-5,7-8H,3,6,9-10H2,1-2H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8575 kcal/mol

Physical Properties
Molecular Weight: 288.391 g/mol	logS: -4.63733	SlogP: 2.72779	Reactive groups: 0

Topological Properties
Globularity: 0.154403	Sterimol/B1: 2.40984	Sterimol/B2: 3.86561	Sterimol/B3: 5.04331
Sterimol/B4: 9.19016	Sterimol/L: 13.1411

Surface and Volume Properties
Accessible surface: 528.74	Positive charged surface: 304.168	Negative charged surface: 220.552	Volume: 283.75
Hydrophobic surface: 374.65	Hydrophilic surface: 154.09

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00081671
ASINEX-ZINC00140929