MMsINC Database Search


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MMsINC code: MMs02301258

Type: Neutral
Formula: C₁₇H₂₁NO₂S

SMILES:

S(=O)(=O)(C(c1ccccc1)c1ccccc1)CCN(C)C

InChI:

InChI=1/C17H21NO2S/c1-18(2)13-14-21(19,20)17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8853 kcal/mol

Physical Properties
Molecular Weight: 303.426 g/mol	logS: -3.1354	SlogP: 2.8479	Reactive groups: 0

Topological Properties
Globularity: 0.138429	Sterimol/B1: 3.78391	Sterimol/B2: 4.05858	Sterimol/B3: 5.08585
Sterimol/B4: 5.65865	Sterimol/L: 15.158

Surface and Volume Properties
Accessible surface: 542.794	Positive charged surface: 354.456	Negative charged surface: 188.338	Volume: 298.625
Hydrophobic surface: 494.425	Hydrophilic surface: 48.369

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs02301259
NCID-ZINC01665082