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MMsINC code: MMs00438656

Type: Neutral
Formula: C₁₁H₁₃NO₄S

SMILES:

S1(=O)(=O)N(CCCC1)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C11H13NO4S/c13-11(14)9-3-5-10(6-4-9)12-7-1-2-8-17(12,15)16/h3-6H,1-2,7-8H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0148 kcal/mol

Physical Properties
Molecular Weight: 255.294 g/mol	logS: -1.82022	SlogP: 1.3148	Reactive groups: 0

Topological Properties
Globularity: 0.0599019	Sterimol/B1: 2.86435	Sterimol/B2: 3.12053	Sterimol/B3: 3.59782
Sterimol/B4: 5.12941	Sterimol/L: 13.6547

Surface and Volume Properties
Accessible surface: 425.574	Positive charged surface: 245.926	Negative charged surface: 179.647	Volume: 216.625
Hydrophobic surface: 275.257	Hydrophilic surface: 150.317

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

MMs00438657
ASINEX-ZINC05027237