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MMsINC code: MMs00437671

Type: Neutral
Formula: C₁₄H₁₇NO₂S

SMILES:

s1cccc1CNCc1ccc(OC)cc1OC

InChI:

InChI=1/C14H17NO2S/c1-16-12-6-5-11(14(8-12)17-2)9-15-10-13-4-3-7-18-13/h3-8,15H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4194 kcal/mol

Physical Properties
Molecular Weight: 263.361 g/mol	logS: -2.80071	SlogP: 3.5879	Reactive groups: 0

Topological Properties
Globularity: 0.105995	Sterimol/B1: 2.27	Sterimol/B2: 2.79231	Sterimol/B3: 4.76569
Sterimol/B4: 7.17452	Sterimol/L: 15.5371

Surface and Volume Properties
Accessible surface: 521.597	Positive charged surface: 353.583	Negative charged surface: 168.014	Volume: 259.875
Hydrophobic surface: 485.77	Hydrophilic surface: 35.827

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00437672
ASINEX-ZINC05019301