MMsINC Database Search


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

MMsINC code: MMs01393203

Type: Neutral
Formula: C₁₇H₂₀N₂OS

SMILES:

S(C)c1cc(NC(C(=O)NCc2ccccc2)C)ccc1

InChI:

InChI=1/C17H20N2OS/c1-13(19-15-9-6-10-16(11-15)21-2)17(20)18-12-14-7-4-3-5-8-14/h3-11,13,19H,12H2,1-2H3,(H,18,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5189 kcal/mol

Physical Properties
Molecular Weight: 300.426 g/mol	logS: -4.47042	SlogP: 3.7917	Reactive groups: 0

Topological Properties
Globularity: 0.0487189	Sterimol/B1: 1.969	Sterimol/B2: 3.53688	Sterimol/B3: 4.40995
Sterimol/B4: 5.56462	Sterimol/L: 19.602

Surface and Volume Properties
Accessible surface: 576.064	Positive charged surface: 327.286	Negative charged surface: 248.778	Volume: 301.25
Hydrophobic surface: 458.308	Hydrophilic surface: 117.756

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules: no related molecules available.