MMsINC Database Search


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

MMsINC code: MMs01071415

Type: Neutral
Formula: C₁₆H₂₁N₃O₃S₂

SMILES:

s1cc(S(=O)(=O)NCCN(Cc2ccccc2)CC)cc1C(=O)N

InChI:

InChI=1/C16H21N3O3S2/c1-2-19(11-13-6-4-3-5-7-13)9-8-18-24(21,22)14-10-15(16(17)20)23-12-14/h3-7,10,12,18H,2,8-9,11H2,1H3,(H2,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8346 kcal/mol

Physical Properties
Molecular Weight: 367.494 g/mol	logS: -3.27465	SlogP: 1.9138	Reactive groups: 0

Topological Properties
Globularity: 0.172875	Sterimol/B1: 2.17783	Sterimol/B2: 2.52829	Sterimol/B3: 6.74491
Sterimol/B4: 8.94775	Sterimol/L: 13.9752

Surface and Volume Properties
Accessible surface: 614.65	Positive charged surface: 337.605	Negative charged surface: 277.045	Volume: 331.625
Hydrophobic surface: 397.294	Hydrophilic surface: 217.356

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01071416
CHEMDIV-ZINC07006345