MMsINC Database Search


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MMsINC code: MMs00289820

Type: Neutral
Formula: C₈H₉NO₄S

SMILES:

S(=O)(=O)(N)c1cc2OCCOc2cc1

InChI:

InChI=1/C8H9NO4S/c9-14(10,11)6-1-2-7-8(5-6)13-4-3-12-7/h1-2,5H,3-4H2,(H2,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.8192 kcal/mol

Physical Properties
Molecular Weight: 215.229 g/mol	logS: -1.86109	SlogP: 0.1052	Reactive groups: 0

Topological Properties
Globularity: 0.069801	Sterimol/B1: 2.85761	Sterimol/B2: 3.0673	Sterimol/B3: 3.08869
Sterimol/B4: 4.81882	Sterimol/L: 11.7487

Surface and Volume Properties
Accessible surface: 374.596	Positive charged surface: 231.362	Negative charged surface: 143.235	Volume: 170.5
Hydrophobic surface: 223.471	Hydrophilic surface: 151.125

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00289821
ASINEX-ZINC03680882