MMsINC Database Search


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MMsINC code: MMs01468610

Type: Neutral
Formula: C₁₅H₁₅NO₅S₂

SMILES:

s1cccc1C(=O)COC(=O)c1ccc(S(=O)(=O)N(C)C)cc1

InChI:

InChI=1/C15H15NO5S2/c1-16(2)23(19,20)12-7-5-11(6-8-12)15(18)21-10-13(17)14-4-3-9-22-14/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3305 kcal/mol

Physical Properties
Molecular Weight: 353.419 g/mol	logS: -3.58609	SlogP: 2.0381	Reactive groups: 0

Topological Properties
Globularity: 0.0300624	Sterimol/B1: 2.09592	Sterimol/B2: 2.96465	Sterimol/B3: 4.49778
Sterimol/B4: 6.35552	Sterimol/L: 18.9603

Surface and Volume Properties
Accessible surface: 583.409	Positive charged surface: 312.359	Negative charged surface: 271.05	Volume: 301.625
Hydrophobic surface: 451.535	Hydrophilic surface: 131.874

Pharmacophoric Properties
Hydrogen bond donors: 0	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.