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MMsINC code: MMs00419649

Type: Neutral
Formula: C₁₀H₁₃NO₅S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(OCC(O)=O)cc1

InChI:

InChI=1/C10H13NO5S/c1-11(2)17(14,15)9-5-3-8(4-6-9)16-7-10(12)13/h3-6H,7H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4417 kcal/mol

Physical Properties
Molecular Weight: 259.282 g/mol	logS: -1.34466	SlogP: 0.4003	Reactive groups: 0

Topological Properties
Globularity: 0.0670519	Sterimol/B1: 2.14615	Sterimol/B2: 2.71935	Sterimol/B3: 4.46008
Sterimol/B4: 5.82753	Sterimol/L: 14.6458

Surface and Volume Properties
Accessible surface: 457.989	Positive charged surface: 292.245	Negative charged surface: 165.744	Volume: 220.875
Hydrophobic surface: 290.911	Hydrophilic surface: 167.078

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

MMs00419650
ASINEX-ZINC04975396