MMsINC Database Search


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MMsINC code: MMs03369065

Type: Neutral
Formula: C₁₇H₁₉NO₂S

SMILES:

S(=O)(=O)(N(CC=C)c1cc(ccc1)C)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0495 kcal/mol

Physical Properties
Molecular Weight: 301.41 g/mol	logS: -4.56637	SlogP: 3.68474	Reactive groups: 0

Topological Properties
Globularity: 0.0871898	Sterimol/B1: 2.34837	Sterimol/B2: 4.5454	Sterimol/B3: 5.49397
Sterimol/B4: 5.82122	Sterimol/L: 14.9239

Surface and Volume Properties
Accessible surface: 532.537	Positive charged surface: 288.549	Negative charged surface: 243.989	Volume: 295.625
Hydrophobic surface: 441.442	Hydrophilic surface: 91.095

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.