MMsINC Database Search


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

MMsINC code: MMs00838300

Type: Neutral
Formula: C₁₈H₁₈N₂OS

SMILES:

s1cccc1-c1nc2c(cccc2)c(c1)C(=O)NC(CC)C

InChI:

InChI=1/C18H18N2OS/c1-3-12(2)19-18(21)14-11-16(17-9-6-10-22-17)20-15-8-5-4-7-13(14)15/h4-12H,3H2,1-2H3,(H,19,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5447 kcal/mol

Physical Properties
Molecular Weight: 310.421 g/mol	logS: -4.99347	SlogP: 4.4916	Reactive groups: 0

Topological Properties
Globularity: 0.0829581	Sterimol/B1: 1.97058	Sterimol/B2: 5.6051	Sterimol/B3: 5.60751
Sterimol/B4: 8.07116	Sterimol/L: 13.7558

Surface and Volume Properties
Accessible surface: 558.959	Positive charged surface: 306.407	Negative charged surface: 247.588	Volume: 303.625
Hydrophobic surface: 475.168	Hydrophilic surface: 83.791

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.