MMsINC Database Search


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MMsINC code: MMs02692986

Type: Neutral
Formula: C₁₇H₂₁NO₂S

SMILES:

S(=O)(=O)(CCc1ccc(nc1)C)c1ccc(cc1)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0973 kcal/mol

Physical Properties
Molecular Weight: 303.426 g/mol	logS: -3.91455	SlogP: 3.52979	Reactive groups: 0

Topological Properties
Globularity: 0.0687501	Sterimol/B1: 2.34642	Sterimol/B2: 3.43337	Sterimol/B3: 4.11663
Sterimol/B4: 7.05881	Sterimol/L: 17.9442

Surface and Volume Properties
Accessible surface: 575.666	Positive charged surface: 348.965	Negative charged surface: 226.701	Volume: 301.75
Hydrophobic surface: 468.238	Hydrophilic surface: 107.428

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.