MMsINC Database Search


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MMsINC code: MMs01666051

Type: Neutral
Formula: C₁₇H₂₀N₂O₂S

SMILES:

S1CC(N2C1(CCC2=O)c1ccc(cc1)C)C(=O)NC1CC1

InChI:

InChI=1/C17H20N2O2S/c1-11-2-4-12(5-3-11)17-9-8-15(20)19(17)14(10-22-17)16(21)18-13-6-7-13/h2-5,13-14H,6-10H2,1H3,(H,18,21)/t14-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8356 kcal/mol

Physical Properties
Molecular Weight: 316.425 g/mol	logS: -4.0531	SlogP: 2.47572	Reactive groups: 0

Topological Properties
Globularity: 0.251936	Sterimol/B1: 2.39916	Sterimol/B2: 4.20744	Sterimol/B3: 4.37355
Sterimol/B4: 8.87422	Sterimol/L: 12.1774

Surface and Volume Properties
Accessible surface: 519.174	Positive charged surface: 338.787	Negative charged surface: 180.387	Volume: 301.625
Hydrophobic surface: 392.794	Hydrophilic surface: 126.38

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.