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MMsINC code: MMs01219161

Type: Neutral
Formula: C₁₈H₂₆N₂O₃S

SMILES:

S1CC(=O)N(C(CC(C)C)C(=O)NCC)C1c1ccc(OC)cc1

InChI:

InChI=1/C18H26N2O3S/c1-5-19-17(22)15(10-12(2)3)20-16(21)11-24-18(20)13-6-8-14(23-4)9-7-13/h6-9,12,15,18H,5,10-11H2,1-4H3,(H,19,22)/t15-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8464 kcal/mol

Physical Properties
Molecular Weight: 350.483 g/mol	logS: -4.55605	SlogP: 2.9155	Reactive groups: 0

Topological Properties
Globularity: 0.264551	Sterimol/B1: 2.78792	Sterimol/B2: 3.266	Sterimol/B3: 6.4237
Sterimol/B4: 7.99352	Sterimol/L: 14.723

Surface and Volume Properties
Accessible surface: 586.576	Positive charged surface: 400.365	Negative charged surface: 186.211	Volume: 343.5
Hydrophobic surface: 432.291	Hydrophilic surface: 154.285

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.