MMsINC Database Search


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MMsINC code: MMs02213971

Type: Neutral
Formula: C₁₇H₂₁NO₂S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)CC)c1c(cc(cc1C)C)C

InChI:

InChI=1/C17H21NO2S/c1-5-15-6-8-16(9-7-15)18-21(19,20)17-13(3)10-12(2)11-14(17)4/h6-11,18H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6311 kcal/mol

Physical Properties
Molecular Weight: 303.426 g/mol	logS: -4.83072	SlogP: 3.97503	Reactive groups: 0

Topological Properties
Globularity: 0.196289	Sterimol/B1: 3.04461	Sterimol/B2: 3.23983	Sterimol/B3: 5.96645
Sterimol/B4: 6.85739	Sterimol/L: 13.5245

Surface and Volume Properties
Accessible surface: 530.44	Positive charged surface: 310.17	Negative charged surface: 220.27	Volume: 296.5
Hydrophobic surface: 441.014	Hydrophilic surface: 89.426

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.