MMsINC Database Search


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MMsINC code: MMs01147590

Type: Neutral
Formula: C₁₈H₂₆N₂O₃S

SMILES:

S1CC(N(C(=O)c2ccc(OC)cc2)C1CC)C(=O)NC(CC)C

InChI:

InChI=1/C18H26N2O3S/c1-5-12(3)19-17(21)15-11-24-16(6-2)20(15)18(22)13-7-9-14(23-4)10-8-13/h7-10,12,15-16H,5-6,11H2,1-4H3,(H,19,21)/t12-,15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.784 kcal/mol

Physical Properties
Molecular Weight: 350.483 g/mol	logS: -4.05459	SlogP: 2.9036	Reactive groups: 0

Topological Properties
Globularity: 0.0740519	Sterimol/B1: 2.381	Sterimol/B2: 3.54929	Sterimol/B3: 3.97727
Sterimol/B4: 8.18343	Sterimol/L: 17.7854

Surface and Volume Properties
Accessible surface: 611.6	Positive charged surface: 425.954	Negative charged surface: 185.646	Volume: 344.75
Hydrophobic surface: 463.165	Hydrophilic surface: 148.435

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

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.