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MMsINC code: MMs01297525

Type: Neutral
Formula: C₁₇H₂₂N₂O₂S

SMILES:

S(=O)(=O)(NCC(N(C)C)(C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H22N2O2S/c1-17(19(2)3,15-10-6-4-7-11-15)14-18-22(20,21)16-12-8-5-9-13-16/h4-13,18H,14H2,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8354 kcal/mol

Physical Properties
Molecular Weight: 318.441 g/mol	logS: -3.21586	SlogP: 2.7534	Reactive groups: 0

Topological Properties
Globularity: 0.147098	Sterimol/B1: 1.97655	Sterimol/B2: 4.41028	Sterimol/B3: 5.93554
Sterimol/B4: 6.38046	Sterimol/L: 14.1969

Surface and Volume Properties
Accessible surface: 538.246	Positive charged surface: 320.469	Negative charged surface: 217.777	Volume: 308.25
Hydrophobic surface: 464.242	Hydrophilic surface: 74.004

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01297526
ENAMINE-ZINC03180651