MMsINC Database Search


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MMsINC code: MMs00113664

Type: Ionized
Formula: C₁₉H₂₅N₂O₂S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)Cc1ccc(cc1)C)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5891 kcal/mol

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

Topological Properties
Globularity: 0.101252	Sterimol/B1: 2.77174	Sterimol/B2: 4.11344	Sterimol/B3: 4.16719
Sterimol/B4: 7.58713	Sterimol/L: 17.0629

Surface and Volume Properties
Accessible surface: 619.847	Positive charged surface: 396.809	Negative charged surface: 223.038	Volume: 345.75
Hydrophobic surface: 533.229	Hydrophilic surface: 86.618

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:

MMs00113663
ASINEX-ZINC00300459