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MMsINC code: MMs00977611

Type: Neutral
Formula: C₁₇H₂₂N₂O₂S

SMILES:

S(=O)(=O)(NCC(N(C)C)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C17H22N2O2S/c1-14-9-11-16(12-10-14)22(20,21)18-13-17(19(2)3)15-7-5-4-6-8-15/h4-12,17-18H,13H2,1-3H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9804 kcal/mol

Physical Properties
Molecular Weight: 318.441 g/mol	logS: -3.36257	SlogP: 2.67172	Reactive groups: 0

Topological Properties
Globularity: 0.145261	Sterimol/B1: 3.41288	Sterimol/B2: 3.53288	Sterimol/B3: 5.62109
Sterimol/B4: 6.99254	Sterimol/L: 15.1235

Surface and Volume Properties
Accessible surface: 562.273	Positive charged surface: 351.739	Negative charged surface: 210.534	Volume: 311.5
Hydrophobic surface: 483.501	Hydrophilic surface: 78.772

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

MMs00977612
CHEMDIV-ZINC04993832