MMsINC Database Search


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MMsINC code: MMs02151547

Type: Ionized
Formula: C₁₉H₂₅N₂O₃S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)CCOc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C19H24N2O3S/c1-17-7-9-19(10-8-17)25(22,23)21-13-11-20(12-14-21)15-16-24-18-5-3-2-4-6-18/h2-10H,11-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.116 kcal/mol

Physical Properties
Molecular Weight: 361.486 g/mol	logS: -3.63942	SlogP: 0.96322	Reactive groups: 0

Topological Properties
Globularity: 0.108452	Sterimol/B1: 2.16725	Sterimol/B2: 3.43072	Sterimol/B3: 4.35872
Sterimol/B4: 8.91179	Sterimol/L: 15.3917

Surface and Volume Properties
Accessible surface: 633.064	Positive charged surface: 409.234	Negative charged surface: 223.83	Volume: 353.375
Hydrophobic surface: 546.39	Hydrophilic surface: 86.674

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

MMs02151546
MAYBRIDGE-ZINC01036009