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MMsINC code: MMs00141168

Type: Neutral
Formula: C₁₀H₁₁NO₄S

SMILES:

S(=O)(=O)(N1CCc2cc(ccc12)C(O)=O)C

InChI:

InChI=1/C10H11NO4S/c1-16(14,15)11-5-4-7-6-8(10(12)13)2-3-9(7)11/h2-3,6H,4-5H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3189 kcal/mol

Physical Properties
Molecular Weight: 241.267 g/mol	logS: -1.45171	SlogP: 0.70687	Reactive groups: 0

Topological Properties
Globularity: 0.071787	Sterimol/B1: 2.06205	Sterimol/B2: 2.26421	Sterimol/B3: 4.1449
Sterimol/B4: 5.99034	Sterimol/L: 12.5132

Surface and Volume Properties
Accessible surface: 411.853	Positive charged surface: 231.578	Negative charged surface: 180.275	Volume: 202.625
Hydrophobic surface: 254.32	Hydrophilic surface: 157.533

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00141169
ASINEX-ZINC00615416