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MMsINC code: MMs01536316

Type: Neutral
Formula: C₁₀H₁₃NO₄S

SMILES:

S(=O)(=O)(NCCc1ccc(cc1)C(O)=O)C

InChI:

InChI=1/C10H13NO4S/c1-16(14,15)11-7-6-8-2-4-9(5-3-8)10(12)13/h2-5,11H,6-7H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.2829 kcal/mol

Physical Properties
Molecular Weight: 243.283 g/mol	logS: -1.19777	SlogP: 0.47647	Reactive groups: 0

Topological Properties
Globularity: 0.0853914	Sterimol/B1: 2.01468	Sterimol/B2: 2.669	Sterimol/B3: 4.37749
Sterimol/B4: 5.2522	Sterimol/L: 14.7637

Surface and Volume Properties
Accessible surface: 451.155	Positive charged surface: 248.12	Negative charged surface: 203.035	Volume: 211.75
Hydrophobic surface: 260.22	Hydrophilic surface: 190.935

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01536317
ENAMINE-ZINC04219184