MMsINC Database Search


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MMsINC code: MMs00700986

Type: Neutral
Formula: C₂₀H₂₄N₂O₂S

SMILES:

S=C(Nc1cc(C)c(cc1)C)NC(=O)c1cc(OCCCC)ccc1

InChI:

InChI=1/C20H24N2O2S/c1-4-5-11-24-18-8-6-7-16(13-18)19(23)22-20(25)21-17-10-9-14(2)15(3)12-17/h6-10,12-13H,4-5,11H2,1-3H3,(H2,21,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.497 kcal/mol

Physical Properties
Molecular Weight: 356.49 g/mol	logS: -6.86078	SlogP: 4.60914	Reactive groups: 0

Topological Properties
Globularity: 0.0144325	Sterimol/B1: 2.87016	Sterimol/B2: 2.97224	Sterimol/B3: 3.51514
Sterimol/B4: 6.067	Sterimol/L: 22.8537

Surface and Volume Properties
Accessible surface: 672.798	Positive charged surface: 418.522	Negative charged surface: 254.276	Volume: 355.25
Hydrophobic surface: 536.075	Hydrophilic surface: 136.723

Pharmacophoric Properties
Hydrogen bond donors: 2	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.