MMsINC Database Search


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MMsINC code: MMs00846118

Type: Neutral
Formula: C₁₇H₂₁NO₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C)c1ccc(cc1)CC(C)C

InChI:

InChI=1/C17H21NO2S/c1-13(2)11-15-7-9-17(10-8-15)21(19,20)18-16-6-4-5-14(3)12-16/h4-10,12-13,18H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2232 kcal/mol

Physical Properties
Molecular Weight: 303.426 g/mol	logS: -5.54022	SlogP: 3.99429	Reactive groups: 0

Topological Properties
Globularity: 0.137269	Sterimol/B1: 2.40428	Sterimol/B2: 2.72965	Sterimol/B3: 5.57264
Sterimol/B4: 8.27194	Sterimol/L: 15.0954

Surface and Volume Properties
Accessible surface: 549.964	Positive charged surface: 324.511	Negative charged surface: 225.453	Volume: 298.75
Hydrophobic surface: 431.275	Hydrophilic surface: 118.689

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.