MMsINC Database Search


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MMsINC code: MMs00455122

Type: Neutral
Formula: C₁₅H₁₅NO₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)-c1oc(cc1)C=O

InChI:

InChI=1/C15H15NO5S/c17-11-13-3-6-15(21-13)12-1-4-14(5-2-12)22(18,19)16-7-9-20-10-8-16/h1-6,11H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5589 kcal/mol

Physical Properties
Molecular Weight: 321.353 g/mol	logS: -3.74278	SlogP: 1.78	Reactive groups: 1

Topological Properties
Globularity: 0.0538072	Sterimol/B1: 3.21685	Sterimol/B2: 3.40418	Sterimol/B3: 3.95585
Sterimol/B4: 4.87684	Sterimol/L: 16.2575

Surface and Volume Properties
Accessible surface: 533.884	Positive charged surface: 332.577	Negative charged surface: 201.307	Volume: 279
Hydrophobic surface: 393.12	Hydrophilic surface: 140.764

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.