MMsINC Database Search


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MMsINC code: MMs01715367

Type: Neutral
Formula: C₁₇H₂₀N₂O₂S

SMILES:

s1c(C)c(nc1NC(=O)C1CCCC1)-c1ccc(OC)cc1

InChI:

InChI=1/C17H20N2O2S/c1-11-15(12-7-9-14(21-2)10-8-12)18-17(22-11)19-16(20)13-5-3-4-6-13/h7-10,13H,3-6H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9803 kcal/mol

Physical Properties
Molecular Weight: 316.425 g/mol	logS: -5.15659	SlogP: 4.25582	Reactive groups: 0

Topological Properties
Globularity: 0.0214199	Sterimol/B1: 2.17209	Sterimol/B2: 2.22911	Sterimol/B3: 3.8543
Sterimol/B4: 7.23505	Sterimol/L: 19.2501

Surface and Volume Properties
Accessible surface: 570.476	Positive charged surface: 392.999	Negative charged surface: 177.477	Volume: 303.75
Hydrophobic surface: 503.681	Hydrophilic surface: 66.795

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.