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MMsINC code: MMs00971021

Type: Neutral
Formula: C₂₀H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N(C)c1cc(ccc1)C)c1cc2CCN(c2cc1)C(=O)CCC(O)=O

InChI:

InChI=1/C20H22N2O5S/c1-14-4-3-5-16(12-14)21(2)28(26,27)17-6-7-18-15(13-17)10-11-22(18)19(23)8-9-20(24)25/h3-7,12-13H,8-11H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3008 kcal/mol

Physical Properties
Molecular Weight: 402.471 g/mol	logS: -3.63587	SlogP: 2.57399	Reactive groups: 0

Topological Properties
Globularity: 0.0708509	Sterimol/B1: 2.11746	Sterimol/B2: 3.89552	Sterimol/B3: 5.40522
Sterimol/B4: 6.38692	Sterimol/L: 20.3088

Surface and Volume Properties
Accessible surface: 648.68	Positive charged surface: 400.349	Negative charged surface: 248.331	Volume: 363.75
Hydrophobic surface: 467.808	Hydrophilic surface: 180.872

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs00971022
CHEMDIV-ZINC04936453