MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01683910

Type: Tautomer
Formula: C₁₉H₂₁N₃O₃S

SMILES:

S(=O)(=O)(NC1Cc2c(cccc2)C1N1CC(=O)NCC1)c1ccccc1

InChI:

InChI=1/C19H21N3O3S/c23-18-13-22(11-10-20-18)19-16-9-5-4-6-14(16)12-17(19)21-26(24,25)15-7-2-1-3-8-15/h1-9,17,19,21H,10-13H2,(H,20,23)/t17-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8073 kcal/mol

Physical Properties
Molecular Weight: 371.461 g/mol	logS: -3.39393	SlogP: 1.15817	Reactive groups: 0

Topological Properties
Globularity: 0.146756	Sterimol/B1: 2.50346	Sterimol/B2: 5.50976	Sterimol/B3: 6.334
Sterimol/B4: 7.00687	Sterimol/L: 14.6119

Surface and Volume Properties
Accessible surface: 588.957	Positive charged surface: 347.094	Negative charged surface: 241.863	Volume: 336.375
Hydrophobic surface: 435.159	Hydrophilic surface: 153.798

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

MMs01683909
ENAMINE-ZINC06602697