MMsINC Database Search


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MMsINC code: MMs03682479

Type: Neutral
Formula: C₂₁H₂₂N₂O₂S

SMILES:

s1c(C)c(nc1NC(=O)CCc1ccccc1)-c1ccc(OCC)cc1

InChI:

InChI=1/C21H22N2O2S/c1-3-25-18-12-10-17(11-13-18)20-15(2)26-21(23-20)22-19(24)14-9-16-7-5-4-6-8-16/h4-8,10-13H,3,9,14H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9195 kcal/mol

Physical Properties
Molecular Weight: 366.485 g/mol	logS: -5.85579	SlogP: 5.08849	Reactive groups: 0

Topological Properties
Globularity: 0.0236217	Sterimol/B1: 2.75267	Sterimol/B2: 3.50159	Sterimol/B3: 3.88038
Sterimol/B4: 6.6739	Sterimol/L: 23.0865

Surface and Volume Properties
Accessible surface: 677.649	Positive charged surface: 412.784	Negative charged surface: 264.865	Volume: 359.75
Hydrophobic surface: 577.939	Hydrophilic surface: 99.71

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.