MMsINC Database Search


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MMsINC code: MMs01405365

Type: Neutral
Formula: C₁₅H₁₈N₂O₂S

SMILES:

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

InChI:

InChI=1/C15H18N2O2S/c1-4-5-13(18)16-15-17-14(10(2)20-15)11-6-8-12(19-3)9-7-11/h6-9H,4-5H2,1-3H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8472 kcal/mol

Physical Properties
Molecular Weight: 290.387 g/mol	logS: -4.54164	SlogP: 3.86572	Reactive groups: 0

Topological Properties
Globularity: 0.018317	Sterimol/B1: 2.79341	Sterimol/B2: 3.01704	Sterimol/B3: 3.79038
Sterimol/B4: 5.53121	Sterimol/L: 19.4348

Surface and Volume Properties
Accessible surface: 542.148	Positive charged surface: 364.887	Negative charged surface: 177.261	Volume: 280.5
Hydrophobic surface: 444.071	Hydrophilic surface: 98.077

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.