MMsINC Database Search


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MMsINC code: MMs01346019

Type: Neutral
Formula: C₁₇H₂₁NO₂S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1c(C)c(cc(C)c1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1886 kcal/mol

Physical Properties
Molecular Weight: 303.426 g/mol	logS: -4.25954	SlogP: 3.66518	Reactive groups: 0

Topological Properties
Globularity: 0.14777	Sterimol/B1: 2.17284	Sterimol/B2: 2.6933	Sterimol/B3: 5.8994
Sterimol/B4: 7.18569	Sterimol/L: 14.6065

Surface and Volume Properties
Accessible surface: 536.92	Positive charged surface: 297.682	Negative charged surface: 239.238	Volume: 295
Hydrophobic surface: 471.255	Hydrophilic surface: 65.665

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.