MMsINC Database Search


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MMsINC code: MMs01032013

Type: Neutral
Formula: C₁₉H₂₁NO₂S

SMILES:

s1c-2c(cc1C(=O)N1CCCCC1CC)COc1c-2cccc1

InChI:

InChI=1/C19H21NO2S/c1-2-14-7-5-6-10-20(14)19(21)17-11-13-12-22-16-9-4-3-8-15(16)18(13)23-17/h3-4,8-9,11,14H,2,5-7,10,12H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.925 kcal/mol

Physical Properties
Molecular Weight: 327.448 g/mol	logS: -5.08278	SlogP: 4.9786	Reactive groups: 0

Topological Properties
Globularity: 0.0516494	Sterimol/B1: 2.48366	Sterimol/B2: 3.32234	Sterimol/B3: 4.31806
Sterimol/B4: 6.07248	Sterimol/L: 16.6457

Surface and Volume Properties
Accessible surface: 561.638	Positive charged surface: 370.287	Negative charged surface: 191.351	Volume: 314.5
Hydrophobic surface: 493.56	Hydrophilic surface: 68.078

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.