MMsINC Database Search


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MMsINC code: MMs01403497

Type: Neutral
Formula: C₁₆H₁₇NO₂S

SMILES:

S(=O)(=O)(NC(C)c1ccccc1)\C=C\c1ccccc1

InChI:

InChI=1/C16H17NO2S/c1-14(16-10-6-3-7-11-16)17-20(18,19)13-12-15-8-4-2-5-9-15/h2-14,17H,1H3/b13-12+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8886 kcal/mol

Physical Properties
Molecular Weight: 287.383 g/mol	logS: -3.53458	SlogP: 3.4334	Reactive groups: 0

Topological Properties
Globularity: 0.0592129	Sterimol/B1: 2.70236	Sterimol/B2: 3.19076	Sterimol/B3: 5.2078
Sterimol/B4: 5.77949	Sterimol/L: 16.7999

Surface and Volume Properties
Accessible surface: 532.477	Positive charged surface: 260.246	Negative charged surface: 272.232	Volume: 277.75
Hydrophobic surface: 434.534	Hydrophilic surface: 97.943

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.