MMsINC Database Search


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

MMsINC code: MMs02655498

Type: Neutral
Formula: C₁₈H₂₀N₂OS

SMILES:

s1cc(cc1)C(CC(=O)NC(C)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H20N2OS/c1-12(2)20-18(21)9-15(13-7-8-22-11-13)16-10-19-17-6-4-3-5-14(16)17/h3-8,10-12,15,19H,9H2,1-2H3,(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4684 kcal/mol

Physical Properties
Molecular Weight: 312.437 g/mol	logS: -3.71493	SlogP: 4.276	Reactive groups: 0

Topological Properties
Globularity: 0.132886	Sterimol/B1: 4.05664	Sterimol/B2: 4.21324	Sterimol/B3: 4.89128
Sterimol/B4: 5.98692	Sterimol/L: 15.5938

Surface and Volume Properties
Accessible surface: 572.602	Positive charged surface: 321.935	Negative charged surface: 245.974	Volume: 308.25
Hydrophobic surface: 458.077	Hydrophilic surface: 114.525

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.