MMsINC Database Search


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

MMsINC code: MMs02521427

Type: Ionized
Formula: C₁₅H₂₁N₄OS+

SMILES:

S=C1Nc2ncccc2C(=O)N1CC[NH+]1CCC(CC1)C

InChI:

InChI=1/C15H20N4OS/c1-11-4-7-18(8-5-11)9-10-19-14(20)12-3-2-6-16-13(12)17-15(19)21/h2-3,6,11H,4-5,7-10H2,1H3,(H,16,17,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.5986 kcal/mol

Physical Properties
Molecular Weight: 305.426 g/mol	logS: -3.26286	SlogP: 0.549	Reactive groups: 0

Topological Properties
Globularity: 0.0405045	Sterimol/B1: 2.9179	Sterimol/B2: 3.58371	Sterimol/B3: 3.68822
Sterimol/B4: 6.09659	Sterimol/L: 17.3977

Surface and Volume Properties
Accessible surface: 543.536	Positive charged surface: 381.897	Negative charged surface: 161.639	Volume: 296
Hydrophobic surface: 360.431	Hydrophilic surface: 183.105

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs02521426
NIH-ZINC00424562