MMsINC Database Search


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MMsINC code: MMs01447642

Type: Neutral
Formula: C₁₇H₂₁NO₂S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1ccc(cc1)C(CC)C

InChI:

InChI=1/C17H21NO2S/c1-3-14(2)16-9-11-17(12-10-16)21(19,20)18-13-15-7-5-4-6-8-15/h4-12,14,18H,3,13H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1394 kcal/mol

Physical Properties
Molecular Weight: 303.426 g/mol	logS: -5.01034	SlogP: 3.945	Reactive groups: 0

Topological Properties
Globularity: 0.065957	Sterimol/B1: 2.94638	Sterimol/B2: 3.82328	Sterimol/B3: 4.30159
Sterimol/B4: 5.63093	Sterimol/L: 17.5404

Surface and Volume Properties
Accessible surface: 566.365	Positive charged surface: 325.776	Negative charged surface: 240.589	Volume: 298.375
Hydrophobic surface: 441.868	Hydrophilic surface: 124.497

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.