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MMsINC code: MMs01800587

Type: Ionized
Formula: C₁₈H₂₅N₂O₃S+

SMILES:

S(=O)(=O)(N(CC(O)C[NH+](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/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7936 kcal/mol

Physical Properties
Molecular Weight: 349.475 g/mol	logS: -3.26718	SlogP: 0.69572	Reactive groups: 0

Topological Properties
Globularity: 0.164556	Sterimol/B1: 3.87706	Sterimol/B2: 4.23565	Sterimol/B3: 5.09413
Sterimol/B4: 6.88253	Sterimol/L: 14.8838

Surface and Volume Properties
Accessible surface: 614.782	Positive charged surface: 405.815	Negative charged surface: 208.967	Volume: 346
Hydrophobic surface: 496.221	Hydrophilic surface: 118.561

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01800586
IBS-ZINC02201029