MMsINC Database Search


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MMsINC code: MMs00886099

Type: Neutral
Formula: C₂₀H₂₂N₂O₂S

SMILES:

S(CCNC(=O)c1ccccc1OCC)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C20H22N2O2S/c1-3-24-18-11-7-5-9-16(18)20(23)21-12-13-25-19-14(2)22-17-10-6-4-8-15(17)19/h4-11,22H,3,12-13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7312 kcal/mol

Physical Properties
Molecular Weight: 354.474 g/mol	logS: -5.32763	SlogP: 4.39712	Reactive groups: 0

Topological Properties
Globularity: 0.0871772	Sterimol/B1: 2.4616	Sterimol/B2: 3.54252	Sterimol/B3: 6.22168
Sterimol/B4: 7.31822	Sterimol/L: 18.7301

Surface and Volume Properties
Accessible surface: 655.974	Positive charged surface: 408.208	Negative charged surface: 243.209	Volume: 347.75
Hydrophobic surface: 540.218	Hydrophilic surface: 115.756

Pharmacophoric Properties
Hydrogen bond donors: 2	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.