MMsINC Database Search


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

MMsINC code: MMs00987511

Type: Neutral
Formula: C₁₉H₂₃NOS

SMILES:

s1cc(c2CCC(Cc12)C)C(=O)NCCCc1ccccc1

InChI:

InChI=1/C19H23NOS/c1-14-9-10-16-17(13-22-18(16)12-14)19(21)20-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,13-14H,5,8-12H2,1H3,(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5668 kcal/mol

Physical Properties
Molecular Weight: 313.465 g/mol	logS: -4.81993	SlogP: 4.23541	Reactive groups: 0

Topological Properties
Globularity: 0.0318202	Sterimol/B1: 3.36319	Sterimol/B2: 3.48566	Sterimol/B3: 3.79267
Sterimol/B4: 5.27402	Sterimol/L: 19.8252

Surface and Volume Properties
Accessible surface: 596.491	Positive charged surface: 377.315	Negative charged surface: 219.176	Volume: 320.375
Hydrophobic surface: 540.946	Hydrophilic surface: 55.545

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.