MMsINC Database Search


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MMsINC code: MMs01178021

Type: Neutral
Formula: C₂₀H₂₄N₂O₂S

SMILES:

s1ccc(C)c1CN(Cc1ccccc1)C(=O)CN(C(=O)C)CC=C

InChI:

InChI=1/C20H24N2O2S/c1-4-11-21(17(3)23)15-20(24)22(13-18-8-6-5-7-9-18)14-19-16(2)10-12-25-19/h4-10,12H,1,11,13-15H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8301 kcal/mol

Physical Properties
Molecular Weight: 356.49 g/mol	logS: -3.73023	SlogP: 4.15262	Reactive groups: 0

Topological Properties
Globularity: 0.176222	Sterimol/B1: 2.58214	Sterimol/B2: 5.1878	Sterimol/B3: 5.49117
Sterimol/B4: 8.42096	Sterimol/L: 13.278

Surface and Volume Properties
Accessible surface: 604.653	Positive charged surface: 328.761	Negative charged surface: 275.892	Volume: 358.125
Hydrophobic surface: 495.502	Hydrophilic surface: 109.151

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.