MMsINC Database Search


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MMsINC code: MMs03473371

Type: Neutral
Formula: C₁₆H₂₀N₂O₂S

SMILES:

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

InChI:

InChI=1/C16H20N2O2S/c1-4-5-6-14(19)17-16-18-15(11(2)21-16)12-7-9-13(20-3)10-8-12/h7-10H,4-6H2,1-3H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7821 kcal/mol

Physical Properties
Molecular Weight: 304.414 g/mol	logS: -5.05686	SlogP: 4.25582	Reactive groups: 0

Topological Properties
Globularity: 0.0159851	Sterimol/B1: 2.8921	Sterimol/B2: 2.92472	Sterimol/B3: 4.54468
Sterimol/B4: 4.72018	Sterimol/L: 20.7264

Surface and Volume Properties
Accessible surface: 578.488	Positive charged surface: 398.059	Negative charged surface: 180.429	Volume: 299.75
Hydrophobic surface: 477.381	Hydrophilic surface: 101.107

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.