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MMsINC code: MMs02840389

Type: Neutral
Formula: C₁₇H₂₅NO₂S

SMILES:

S(CCC)c1cc(ccc1)C(OCCN1CCCCC1)=O

InChI:

InChI=1/C17H25NO2S/c1-2-13-21-16-8-6-7-15(14-16)17(19)20-12-11-18-9-4-3-5-10-18/h6-8,14H,2-5,9-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3422 kcal/mol

Physical Properties
Molecular Weight: 307.458 g/mol	logS: -3.96903	SlogP: 3.8314	Reactive groups: 0

Topological Properties
Globularity: 0.0483533	Sterimol/B1: 3.29413	Sterimol/B2: 3.80007	Sterimol/B3: 4.06287
Sterimol/B4: 5.61077	Sterimol/L: 19.0713

Surface and Volume Properties
Accessible surface: 608.52	Positive charged surface: 435.229	Negative charged surface: 173.291	Volume: 316.625
Hydrophobic surface: 514.371	Hydrophilic surface: 94.149

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs02840390
PUBCHEM-ZINC01997797