MMsINC Database Search


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MMsINC code: MMs00112521

Type: Ionized
Formula: C₁₉H₂₅N₂O₂S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)Cc1ccccc1)c1cc(C)c(cc1)C

InChI:

InChI=1/C19H24N2O2S/c1-16-8-9-19(14-17(16)2)24(22,23)21-12-10-20(11-13-21)15-18-6-4-3-5-7-18/h3-9,14H,10-13,15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6722 kcal/mol

Physical Properties
Molecular Weight: 345.487 g/mol	logS: -4.03652	SlogP: 1.65924	Reactive groups: 0

Topological Properties
Globularity: 0.127522	Sterimol/B1: 2.38491	Sterimol/B2: 4.0358	Sterimol/B3: 4.45743
Sterimol/B4: 7.74981	Sterimol/L: 16.0996

Surface and Volume Properties
Accessible surface: 605.01	Positive charged surface: 381.584	Negative charged surface: 223.426	Volume: 344.375
Hydrophobic surface: 520.119	Hydrophilic surface: 84.891

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00112520
ASINEX-ZINC00297292