MMsINC Database Search


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

MMsINC code: MMs01266258

Type: Ionized
Formula: C₁₆H₂₅N₃O₃S

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)C[NH+]1CC(CCC1)C

InChI:

InChI=1/C16H25N3O3S/c1-13-3-2-10-19(11-13)12-16(20)18-9-8-14-4-6-15(7-5-14)23(17,21)22/h4-7,13H,2-3,8-12H2,1H3,(H3,17,18,20,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1633 kcal/mol

Physical Properties
Molecular Weight: 339.46 g/mol	logS: -2.6729	SlogP: -0.36833	Reactive groups: 0

Topological Properties
Globularity: 0.0323004	Sterimol/B1: 2.82303	Sterimol/B2: 3.35587	Sterimol/B3: 4.07101
Sterimol/B4: 5.40969	Sterimol/L: 20.7055

Surface and Volume Properties
Accessible surface: 618.635	Positive charged surface: 396.894	Negative charged surface: 221.742	Volume: 326.5
Hydrophobic surface: 434.296	Hydrophilic surface: 184.339

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	Basic groups: 1
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:

MMs01266256
ENAMINE-ZINC02636910