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MMsINC code: MMs02240348

Type: Neutral
Formula: C₁₄H₂₀N₂O₅S

SMILES:

S(=O)(=O)(NC(CCC(=O)NCC)C(O)=O)c1ccc(cc1)C

InChI:

InChI=1/C14H20N2O5S/c1-3-15-13(17)9-8-12(14(18)19)16-22(20,21)11-6-4-10(2)5-7-11/h4-7,12,16H,3,8-9H2,1-2H3,(H,15,17)(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.4809 kcal/mol

Physical Properties
Molecular Weight: 328.389 g/mol	logS: -2.27609	SlogP: 0.64282	Reactive groups: 0

Topological Properties
Globularity: 0.0494538	Sterimol/B1: 3.16003	Sterimol/B2: 3.77392	Sterimol/B3: 4.07213
Sterimol/B4: 5.46823	Sterimol/L: 18.6602

Surface and Volume Properties
Accessible surface: 567.015	Positive charged surface: 353.266	Negative charged surface: 213.749	Volume: 293.625
Hydrophobic surface: 354.409	Hydrophilic surface: 212.606

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02240349
NCID-ZINC01583478