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MMsINC code: MMs02310243

Type: Neutral
Formula: C₁₇H₂₂N₂O₂S

SMILES:

S(=O)(=O)(Nc1cc(cc(CCN)c1C)C)c1ccc(cc1)C

InChI:

InChI=1/C17H22N2O2S/c1-12-4-6-16(7-5-12)22(20,21)19-17-11-13(2)10-15(8-9-18)14(17)3/h4-7,10-11,19H,8-9,18H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1296 kcal/mol

Physical Properties
Molecular Weight: 318.441 g/mol	logS: -3.88142	SlogP: 2.91383	Reactive groups: 0

Topological Properties
Globularity: 0.354332	Sterimol/B1: 3.0469	Sterimol/B2: 3.14218	Sterimol/B3: 6.45115
Sterimol/B4: 7.63756	Sterimol/L: 12.9064

Surface and Volume Properties
Accessible surface: 558.785	Positive charged surface: 337.876	Negative charged surface: 220.91	Volume: 309.625
Hydrophobic surface: 415.711	Hydrophilic surface: 143.074

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02310244
NCID-ZINC01674790