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MMsINC code: MMs01131246

Type: Neutral
Formula: C₁₉H₂₀N₂O₂S

SMILES:

S(=O)(=O)(N(CCCN)c1ccccc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C19H20N2O2S/c20-13-6-14-21(18-9-2-1-3-10-18)24(22,23)19-12-11-16-7-4-5-8-17(16)15-19/h1-5,7-12,15H,6,13-14,20H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9465 kcal/mol

Physical Properties
Molecular Weight: 340.447 g/mol	logS: -4.89331	SlogP: 3.3839	Reactive groups: 0

Topological Properties
Globularity: 0.0649561	Sterimol/B1: 2.51738	Sterimol/B2: 2.53491	Sterimol/B3: 4.82025
Sterimol/B4: 8.97133	Sterimol/L: 16.0763

Surface and Volume Properties
Accessible surface: 573.885	Positive charged surface: 319.055	Negative charged surface: 244.168	Volume: 321.75
Hydrophobic surface: 456.867	Hydrophilic surface: 117.018

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs01131247
COMGENEX-ZINC04345542