MMsINC Database Search


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MMsINC code: MMs01589951

Type: Neutral
Formula: C₁₇H₁₉NO₂S

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1cc2CCCCc2cc1

InChI:

InChI=1/C17H19NO2S/c1-18(16-9-3-2-4-10-16)21(19,20)17-12-11-14-7-5-6-8-15(14)13-17/h2-4,9-13H,5-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2209 kcal/mol

Physical Properties
Molecular Weight: 301.41 g/mol	logS: -4.99854	SlogP: 3.39044	Reactive groups: 0

Topological Properties
Globularity: 0.0743578	Sterimol/B1: 2.33636	Sterimol/B2: 2.85144	Sterimol/B3: 4.8716
Sterimol/B4: 6.89022	Sterimol/L: 15.3583

Surface and Volume Properties
Accessible surface: 520.727	Positive charged surface: 324.909	Negative charged surface: 195.817	Volume: 291.125
Hydrophobic surface: 465.76	Hydrophilic surface: 54.967

Pharmacophoric Properties
Hydrogen bond donors: 0	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.