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MMsINC code: MMs01991458

Type: Neutral
Formula: C₈H₁₀N₂O₄S

SMILES:

S(=O)(=O)(Nc1cc(cnc1)C(O)=O)CC

InChI:

InChI=1/C8H10N2O4S/c1-2-15(13,14)10-7-3-6(8(11)12)4-9-5-7/h3-5,10H,2H2,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.8974 kcal/mol

Physical Properties
Molecular Weight: 230.244 g/mol	logS: -0.26133	SlogP: 0.5414	Reactive groups: 0

Topological Properties
Globularity: 0.127655	Sterimol/B1: 2.41959	Sterimol/B2: 2.54995	Sterimol/B3: 4.19347
Sterimol/B4: 5.71146	Sterimol/L: 12.1588

Surface and Volume Properties
Accessible surface: 408.203	Positive charged surface: 254.509	Negative charged surface: 153.694	Volume: 188.25
Hydrophobic surface: 187.181	Hydrophilic surface: 221.022

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01991459
IFLAB-ZINC02458678