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MMsINC code: MMs00970991

Type: Neutral
Formula: C₂₁H₂₄N₂O₅S

SMILES:

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

InChI:

InChI=1/C21H24N2O5S/c1-3-23(17-6-4-5-15(2)13-17)29(27,28)18-7-8-19-16(14-18)11-12-22(19)20(24)9-10-21(25)26/h4-8,13-14H,3,9-12H2,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4667 kcal/mol

Physical Properties
Molecular Weight: 416.498 g/mol	logS: -3.96308	SlogP: 2.96409	Reactive groups: 0

Topological Properties
Globularity: 0.0551981	Sterimol/B1: 2.22071	Sterimol/B2: 3.15126	Sterimol/B3: 6.18393
Sterimol/B4: 7.98873	Sterimol/L: 19.0991

Surface and Volume Properties
Accessible surface: 665.993	Positive charged surface: 404.481	Negative charged surface: 261.512	Volume: 381.75
Hydrophobic surface: 462.974	Hydrophilic surface: 203.019

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

MMs00970992
CHEMDIV-ZINC04936401