MMsINC Database Search


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MMsINC code: MMs02294793

Type: Neutral
Formula: C₁₄H₂₁NO₂S

SMILES:

S(CCCN1CCOCC1)c1ccc(OC)cc1

InChI:

InChI=1/C14H21NO2S/c1-16-13-3-5-14(6-4-13)18-12-2-7-15-8-10-17-11-9-15/h3-6H,2,7-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4508 kcal/mol

Physical Properties
Molecular Weight: 267.393 g/mol	logS: -2.8478	SlogP: 2.5096	Reactive groups: 0

Topological Properties
Globularity: 0.0260727	Sterimol/B1: 2.04895	Sterimol/B2: 2.9065	Sterimol/B3: 3.31205
Sterimol/B4: 6.22152	Sterimol/L: 17.4307

Surface and Volume Properties
Accessible surface: 528.761	Positive charged surface: 404.95	Negative charged surface: 123.811	Volume: 267.5
Hydrophobic surface: 469.161	Hydrophilic surface: 59.6

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02294794
NCID-ZINC01656290