MMsINC Database Search


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MMsINC code: MMs02663463

Type: Neutral
Formula: C₁₅H₁₇NO₂S

SMILES:

S(=O)(=O)(NCc1ccc(cc1)C)c1ccccc1C

InChI:

InChI=1/C15H17NO2S/c1-12-7-9-14(10-8-12)11-16-19(17,18)15-6-4-3-5-13(15)2/h3-10,16H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.825 kcal/mol

Physical Properties
Molecular Weight: 275.372 g/mol	logS: -3.62515	SlogP: 3.04834	Reactive groups: 0

Topological Properties
Globularity: 0.0942238	Sterimol/B1: 3.23813	Sterimol/B2: 3.60241	Sterimol/B3: 4.8697
Sterimol/B4: 5.02338	Sterimol/L: 14.9827

Surface and Volume Properties
Accessible surface: 505.177	Positive charged surface: 274.297	Negative charged surface: 230.881	Volume: 266.625
Hydrophobic surface: 430.933	Hydrophilic surface: 74.244

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.