MMsINC Database Search


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

MMsINC code: MMs02208675

Type: Neutral
Formula: C₁₇H₂₄N₂OS

SMILES:

S=C(N(C)C1CC(CCC1O)C=C)Nc1ccccc1C

InChI:

InChI=1/C17H24N2OS/c1-4-13-9-10-16(20)15(11-13)19(3)17(21)18-14-8-6-5-7-12(14)2/h4-8,13,15-16,20H,1,9-11H2,2-3H3,(H,18,21)/t13-,15+,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.903 kcal/mol

Physical Properties
Molecular Weight: 304.458 g/mol	logS: -4.36747	SlogP: 3.33922	Reactive groups: 0

Topological Properties
Globularity: 0.0720811	Sterimol/B1: 2.07684	Sterimol/B2: 3.41812	Sterimol/B3: 3.84448
Sterimol/B4: 7.25646	Sterimol/L: 15.2044

Surface and Volume Properties
Accessible surface: 536.041	Positive charged surface: 338.544	Negative charged surface: 197.497	Volume: 307.25
Hydrophobic surface: 408.03	Hydrophilic surface: 128.011

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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: no related molecules available.