MMsINC Database Search


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MMsINC code: MMs03369061

Type: Neutral
Formula: C₁₇H₁₉NO₂S

SMILES:

S(=O)(=O)(N(CC(C)=C)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C17H19NO2S/c1-14(2)13-18(16-7-5-4-6-8-16)21(19,20)17-11-9-15(3)10-12-17/h4-12H,1,13H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9947 kcal/mol

Physical Properties
Molecular Weight: 301.41 g/mol	logS: -4.1094	SlogP: 3.76642	Reactive groups: 0

Topological Properties
Globularity: 0.129737	Sterimol/B1: 3.0544	Sterimol/B2: 4.66697	Sterimol/B3: 5.09493
Sterimol/B4: 6.20451	Sterimol/L: 14.2614

Surface and Volume Properties
Accessible surface: 526.12	Positive charged surface: 300.675	Negative charged surface: 225.445	Volume: 298.875
Hydrophobic surface: 453.899	Hydrophilic surface: 72.221

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.