MMsINC Database Search


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MMsINC code: MMs00138632

Type: Neutral
Formula: C₁₇H₁₉NO₂S

SMILES:

s1cc(c2CCC(Cc12)C)C(=O)Nc1ccccc1OC

InChI:

InChI=1/C17H19NO2S/c1-11-7-8-12-13(10-21-16(12)9-11)17(19)18-14-5-3-4-6-15(14)20-2/h3-6,10-11H,7-9H2,1-2H3,(H,18,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7602 kcal/mol

Physical Properties
Molecular Weight: 301.41 g/mol	logS: -4.66303	SlogP: 4.13374	Reactive groups: 0

Topological Properties
Globularity: 0.0315563	Sterimol/B1: 2.95744	Sterimol/B2: 3.30769	Sterimol/B3: 4.60652
Sterimol/B4: 5.53448	Sterimol/L: 16.0009

Surface and Volume Properties
Accessible surface: 543.793	Positive charged surface: 358.077	Negative charged surface: 185.717	Volume: 290.375
Hydrophobic surface: 489.428	Hydrophilic surface: 54.365

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.