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MMsINC code: MMs01800586

Type: Neutral
Formula: C₁₈H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(CC(O)CN(C)C)c1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C18H24N2O3S/c1-15-9-11-16(12-10-15)20(14-17(21)13-19(2)3)24(22,23)18-7-5-4-6-8-18/h4-12,17,21H,13-14H2,1-3H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.889 kcal/mol

Physical Properties
Molecular Weight: 348.467 g/mol	logS: -3.29157	SlogP: 2.11282	Reactive groups: 0

Topological Properties
Globularity: 0.204446	Sterimol/B1: 2.94419	Sterimol/B2: 2.96173	Sterimol/B3: 5.67346
Sterimol/B4: 8.98603	Sterimol/L: 13.8388

Surface and Volume Properties
Accessible surface: 580.129	Positive charged surface: 381.556	Negative charged surface: 198.572	Volume: 337.25
Hydrophobic surface: 509.43	Hydrophilic surface: 70.699

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01800587
IBS-ZINC02201029