MMsINC Database Search


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MMsINC code: MMs02806398

Type: Neutral
Formula: C₁₇H₂₁NO₂S

SMILES:

S(=O)(=O)(NCc1ccc(cc1)C(C)C)Cc1ccccc1

InChI:

InChI=1/C17H21NO2S/c1-14(2)17-10-8-15(9-11-17)12-18-21(19,20)13-16-6-4-3-5-7-16/h3-11,14,18H,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1224 kcal/mol

Physical Properties
Molecular Weight: 303.426 g/mol	logS: -4.43916	SlogP: 3.9624	Reactive groups: 0

Topological Properties
Globularity: 0.0411606	Sterimol/B1: 2.82487	Sterimol/B2: 2.93038	Sterimol/B3: 4.14495
Sterimol/B4: 4.66603	Sterimol/L: 18.8663

Surface and Volume Properties
Accessible surface: 573.518	Positive charged surface: 339.142	Negative charged surface: 234.376	Volume: 299.875
Hydrophobic surface: 453.13	Hydrophilic surface: 120.388

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.