MMsINC Database Search


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

MMsINC code: MMs01400375

Type: Neutral
Formula: C₁₈H₁₈N₂OS

SMILES:

S(C(C(=O)Nc1ccccc1C#N)C)c1cc(C)c(cc1)C

InChI:

InChI=1/C18H18N2OS/c1-12-8-9-16(10-13(12)2)22-14(3)18(21)20-17-7-5-4-6-15(17)11-19/h4-10,14H,1-3H3,(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8142 kcal/mol

Physical Properties
Molecular Weight: 310.421 g/mol	logS: -6.02869	SlogP: 4.29442	Reactive groups: 0

Topological Properties
Globularity: 0.0744732	Sterimol/B1: 3.97075	Sterimol/B2: 4.5651	Sterimol/B3: 4.59774
Sterimol/B4: 5.03709	Sterimol/L: 17.7023

Surface and Volume Properties
Accessible surface: 570.21	Positive charged surface: 310.247	Negative charged surface: 259.963	Volume: 309
Hydrophobic surface: 424.911	Hydrophilic surface: 145.299

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.