MMsINC Database Search


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MMsINC code: MMs02045641

Type: Neutral
Formula: C₂₀H₂₆N₂O₂S

SMILES:

s1c(nc(C)c1CCNC(=O)C1CCCCC1)-c1ccc(OC)cc1

InChI:

InChI=1/C20H26N2O2S/c1-14-18(12-13-21-19(23)15-6-4-3-5-7-15)25-20(22-14)16-8-10-17(24-2)11-9-16/h8-11,15H,3-7,12-13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0803 kcal/mol

Physical Properties
Molecular Weight: 358.506 g/mol	logS: -5.51898	SlogP: 4.36609	Reactive groups: 0

Topological Properties
Globularity: 0.0250393	Sterimol/B1: 2.23707	Sterimol/B2: 3.07448	Sterimol/B3: 3.91621
Sterimol/B4: 7.10663	Sterimol/L: 22.2346

Surface and Volume Properties
Accessible surface: 662.726	Positive charged surface: 470.078	Negative charged surface: 192.648	Volume: 358.375
Hydrophobic surface: 598.926	Hydrophilic surface: 63.8

Pharmacophoric Properties
Hydrogen bond donors: 1	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.