MMsINC Database Search


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MMsINC code: MMs03651791

Type: Neutral
Formula: C₁₈H₂₆N₂O₃S

SMILES:

S(CC(NC(=O)C)C(=O)N1CCC(CC1)C)c1ccc(OC)cc1

InChI:

InChI=1/C18H26N2O3S/c1-13-8-10-20(11-9-13)18(22)17(19-14(2)21)12-24-16-6-4-15(23-3)5-7-16/h4-7,13,17H,8-12H2,1-3H3,(H,19,21)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7233 kcal/mol

Physical Properties
Molecular Weight: 350.483 g/mol	logS: -3.97254	SlogP: 2.5505	Reactive groups: 0

Topological Properties
Globularity: 0.126058	Sterimol/B1: 2.06225	Sterimol/B2: 3.54389	Sterimol/B3: 4.07484
Sterimol/B4: 11.1903	Sterimol/L: 14.6045

Surface and Volume Properties
Accessible surface: 621.452	Positive charged surface: 436.294	Negative charged surface: 185.158	Volume: 339.375
Hydrophobic surface: 503.693	Hydrophilic surface: 117.759

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.