MMsINC Database Search


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MMsINC code: MMs01646132

Type: Neutral
Formula: C₁₉H₁₇NO₂S

SMILES:

s1ccc(-c2ccccc2)c1C(=O)NCc1ccccc1OC

InChI:

InChI=1/C19H17NO2S/c1-22-17-10-6-5-9-15(17)13-20-19(21)18-16(11-12-23-18)14-7-3-2-4-8-14/h2-12H,13H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4349 kcal/mol

Physical Properties
Molecular Weight: 323.416 g/mol	logS: -5.58234	SlogP: 4.6201	Reactive groups: 0

Topological Properties
Globularity: 0.130746	Sterimol/B1: 2.29249	Sterimol/B2: 4.14212	Sterimol/B3: 6.10595
Sterimol/B4: 6.39203	Sterimol/L: 15.8254

Surface and Volume Properties
Accessible surface: 580.164	Positive charged surface: 338.873	Negative charged surface: 241.291	Volume: 312.625
Hydrophobic surface: 549.452	Hydrophilic surface: 30.712

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.