MMsINC Database Search


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MMsINC code: MMs03465718

Type: Neutral
Formula: C₁₃H₁₅NO₄S

SMILES:

S(=O)(=O)(N(CCO)C)c1cc2c(cc(O)cc2)cc1

InChI:

InChI=1/C13H15NO4S/c1-14(6-7-15)19(17,18)13-5-3-10-8-12(16)4-2-11(10)9-13/h2-5,8-9,15-16H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9848 kcal/mol

Physical Properties
Molecular Weight: 281.332 g/mol	logS: -2.61183	SlogP: 1.1582	Reactive groups: 0

Topological Properties
Globularity: 0.0600669	Sterimol/B1: 2.17895	Sterimol/B2: 2.78299	Sterimol/B3: 4.43918
Sterimol/B4: 6.27131	Sterimol/L: 14.9283

Surface and Volume Properties
Accessible surface: 482.384	Positive charged surface: 305.846	Negative charged surface: 165.581	Volume: 249.5
Hydrophobic surface: 342.231	Hydrophilic surface: 140.153

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: no related molecules available.