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MMsINC code: MMs02032624

Type: Neutral
Formula: C₁₈H₂₀N₂O₅S

SMILES:

S(=O)(=O)(Nc1c(cccc1C)C)c1ccc(NC(=O)CCC(O)=O)cc1

InChI:

InChI=1/C18H20N2O5S/c1-12-4-3-5-13(2)18(12)20-26(24,25)15-8-6-14(7-9-15)19-16(21)10-11-17(22)23/h3-9,20H,10-11H2,1-2H3,(H,19,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5824 kcal/mol

Physical Properties
Molecular Weight: 376.433 g/mol	logS: -3.32943	SlogP: 2.90754	Reactive groups: 0

Topological Properties
Globularity: 0.0771616	Sterimol/B1: 2.45612	Sterimol/B2: 3.71276	Sterimol/B3: 6.02384
Sterimol/B4: 6.35186	Sterimol/L: 18.793

Surface and Volume Properties
Accessible surface: 605.527	Positive charged surface: 358.392	Negative charged surface: 247.135	Volume: 333.875
Hydrophobic surface: 399.986	Hydrophilic surface: 205.541

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02032625
IFLAB-ZINC04270558