MMsINC Database Search


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MMsINC code: MMs03796890

Type: Neutral
Formula: C₁₈H₂₆N₂O₃S

SMILES:

S(CC(NC(=O)C)C(=O)N1CCCCCC1)c1ccc(OC)cc1

InChI:

InChI=1/C18H26N2O3S/c1-14(21)19-17(18(22)20-11-5-3-4-6-12-20)13-24-16-9-7-15(23-2)8-10-16/h7-10,17H,3-6,11-13H2,1-2H3,(H,19,21)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3672 kcal/mol

Physical Properties
Molecular Weight: 350.483 g/mol	logS: -3.65909	SlogP: 2.6946	Reactive groups: 0

Topological Properties
Globularity: 0.112795	Sterimol/B1: 1.969	Sterimol/B2: 3.32763	Sterimol/B3: 4.8783
Sterimol/B4: 9.46051	Sterimol/L: 16.7824

Surface and Volume Properties
Accessible surface: 616.177	Positive charged surface: 432.495	Negative charged surface: 183.682	Volume: 341.375
Hydrophobic surface: 525.608	Hydrophilic surface: 90.569

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.