MMsINC Database Search


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

MMsINC code: MMs01574894

Type: Neutral
Formula: C₁₈H₂₁NOS

SMILES:

S(C(C(=O)Nc1ccc(cc1)C)C)c1cc(C)c(cc1)C

InChI:

InChI=1/C18H21NOS/c1-12-5-8-16(9-6-12)19-18(20)15(4)21-17-10-7-13(2)14(3)11-17/h5-11,15H,1-4H3,(H,19,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8005 kcal/mol

Physical Properties
Molecular Weight: 299.438 g/mol	logS: -6.15168	SlogP: 4.73116	Reactive groups: 0

Topological Properties
Globularity: 0.112051	Sterimol/B1: 2.41847	Sterimol/B2: 3.05764	Sterimol/B3: 4.59651
Sterimol/B4: 8.85187	Sterimol/L: 15.7254

Surface and Volume Properties
Accessible surface: 573.289	Positive charged surface: 331.684	Negative charged surface: 241.605	Volume: 306.75
Hydrophobic surface: 497.162	Hydrophilic surface: 76.127

Pharmacophoric Properties
Hydrogen bond donors: 1	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.