MMsINC Database Search


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MMsINC code: MMs01828118

Type: Ionized
Formula: C₁₇H₂₀NO₂S-

SMILES:

S(CCC(=O)[O-])c1nc2c(cccc2)c(C)c1CCCC

InChI:

InChI=1/C17H21NO2S/c1-3-4-7-14-12(2)13-8-5-6-9-15(13)18-17(14)21-11-10-16(19)20/h5-6,8-9H,3-4,7,10-11H2,1-2H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4603 kcal/mol

Physical Properties
Molecular Weight: 302.418 g/mol	logS: -5.62434	SlogP: 3.11789	Reactive groups: 0

Topological Properties
Globularity: 0.0667953	Sterimol/B1: 2.11061	Sterimol/B2: 4.14557	Sterimol/B3: 5.68034
Sterimol/B4: 8.572	Sterimol/L: 13.9737

Surface and Volume Properties
Accessible surface: 561.181	Positive charged surface: 340.319	Negative charged surface: 215.969	Volume: 301.75
Hydrophobic surface: 404.85	Hydrophilic surface: 156.331

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

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Parent related molecule:

MMs01828117
IBS-ZINC02304509