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MMsINC code: MMs01070880

Type: Neutral
Formula: C₁₉H₂₁N₃O₃S₂

SMILES:

s1c(ccc1S(=O)(=O)N1CCN(CC1)Cc1ccccc1)-c1onc(c1)C

InChI:

InChI=1/C19H21N3O3S2/c1-15-13-17(25-20-15)18-7-8-19(26-18)27(23,24)22-11-9-21(10-12-22)14-16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4976 kcal/mol

Physical Properties
Molecular Weight: 403.527 g/mol	logS: -4.4018	SlogP: 3.48442	Reactive groups: 0

Topological Properties
Globularity: 0.0875924	Sterimol/B1: 3.57179	Sterimol/B2: 3.59236	Sterimol/B3: 5.29077
Sterimol/B4: 6.73106	Sterimol/L: 19.6863

Surface and Volume Properties
Accessible surface: 653.891	Positive charged surface: 380.569	Negative charged surface: 273.322	Volume: 363.125
Hydrophobic surface: 565.009	Hydrophilic surface: 88.882

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs01070881
CHEMDIV-ZINC07005552