MMsINC Database Search


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

MMsINC code: MMs03334939

Type: Neutral
Formula: C₁₉H₂₁NO₂S

SMILES:

S1c2c(Oc3c(cccc3)C1CN1CCC(O)CC1)cccc2

InChI:

InChI=1/C19H21NO2S/c21-14-9-11-20(12-10-14)13-19-15-5-1-2-6-16(15)22-17-7-3-4-8-18(17)23-19/h1-8,14,19,21H,9-13H2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.955 kcal/mol

Physical Properties
Molecular Weight: 327.448 g/mol	logS: -4.55912	SlogP: 4.1779	Reactive groups: 0

Topological Properties
Globularity: 0.0736077	Sterimol/B1: 2.39439	Sterimol/B2: 2.42057	Sterimol/B3: 4.25682
Sterimol/B4: 9.88794	Sterimol/L: 14.2288

Surface and Volume Properties
Accessible surface: 556.401	Positive charged surface: 357.996	Negative charged surface: 198.405	Volume: 315
Hydrophobic surface: 483.478	Hydrophilic surface: 72.923

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

MMs03334940
PUBCHEM-ZINC05648368