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MMsINC code: MMs01676358

Type: Tautomer
Formula: C₁₉H₂₃N₃O₃S₂

SMILES:

s1cccc1S(=O)(=O)N1CCN(CC1)CC(=O)N1c2c(CC1C)cccc2

InChI:

InChI=1/C19H23N3O3S2/c1-15-13-16-5-2-3-6-17(16)22(15)18(23)14-20-8-10-21(11-9-20)27(24,25)19-7-4-12-26-19/h2-7,12,15H,8-11,13-14H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.361 kcal/mol

Physical Properties
Molecular Weight: 405.543 g/mol	logS: -3.7117	SlogP: 2.03217	Reactive groups: 0

Topological Properties
Globularity: 0.132411	Sterimol/B1: 2.16264	Sterimol/B2: 3.48749	Sterimol/B3: 6.05965
Sterimol/B4: 7.75631	Sterimol/L: 15.4805

Surface and Volume Properties
Accessible surface: 626.253	Positive charged surface: 369.053	Negative charged surface: 257.2	Volume: 365.5
Hydrophobic surface: 525.735	Hydrophilic surface: 100.518

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01676357
ENAMINE-ZINC06579119