MMsINC Database Search


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

MMsINC code: MMs00439132

Type: Ionized
Formula: C₁₅H₂₅N₂O₃S+

SMILES:

S(=O)(=O)(NCC[NH+]1CCOCC1)c1ccc(C)c(C)c1C

InChI:

InChI=1/C15H24N2O3S/c1-12-4-5-15(14(3)13(12)2)21(18,19)16-6-7-17-8-10-20-11-9-17/h4-5,16H,6-11H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4242 kcal/mol

Physical Properties
Molecular Weight: 313.442 g/mol	logS: -2.49615	SlogP: -0.19474	Reactive groups: 0

Topological Properties
Globularity: 0.0784565	Sterimol/B1: 2.43434	Sterimol/B2: 3.72559	Sterimol/B3: 4.24226
Sterimol/B4: 7.469	Sterimol/L: 15.8488

Surface and Volume Properties
Accessible surface: 555.301	Positive charged surface: 397.633	Negative charged surface: 157.669	Volume: 306.75
Hydrophobic surface: 448.662	Hydrophilic surface: 106.639

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:

MMs00439131
ASINEX-ZINC05027615