MMsINC Database Search


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MMsINC code: MMs02254330

Type: Neutral
Formula: C₁₀H₁₃NO₅S

SMILES:

S(=O)(=O)(NCCOc1ccc(cc1)C(O)=O)C

InChI:

InChI=1/C10H13NO5S/c1-17(14,15)11-6-7-16-9-4-2-8(3-5-9)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)=24.0599 kcal/mol

Physical Properties
Molecular Weight: 259.282 g/mol	logS: -1.21312	SlogP: 0.3128	Reactive groups: 0

Topological Properties
Globularity: 0.0361524	Sterimol/B1: 2.47415	Sterimol/B2: 3.08218	Sterimol/B3: 4.18277
Sterimol/B4: 4.4063	Sterimol/L: 16.0961

Surface and Volume Properties
Accessible surface: 474.529	Positive charged surface: 267.469	Negative charged surface: 207.059	Volume: 220.125
Hydrophobic surface: 282.686	Hydrophilic surface: 191.843

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

MMs02254331
NCID-ZINC01601418