MMsINC Database Search


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MMsINC code: MMs00855012

Type: Neutral
Formula: C₁₈H₂₁NO₂S

SMILES:

s1cc(c2CCC(Cc12)C)C(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C18H21NO2S/c1-3-21-14-7-5-13(6-8-14)19-18(20)16-11-22-17-10-12(2)4-9-15(16)17/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0034 kcal/mol

Physical Properties
Molecular Weight: 315.437 g/mol	logS: -4.99024	SlogP: 4.52384	Reactive groups: 0

Topological Properties
Globularity: 0.0206431	Sterimol/B1: 2.6017	Sterimol/B2: 2.78527	Sterimol/B3: 3.23931
Sterimol/B4: 6.69347	Sterimol/L: 18.5088

Surface and Volume Properties
Accessible surface: 585.907	Positive charged surface: 371.355	Negative charged surface: 214.552	Volume: 307.125
Hydrophobic surface: 504.162	Hydrophilic surface: 81.745

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

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Ions/Tautomers related molecules: no related molecules available.