MMsINC Database Search


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MMsINC code: MMs00328364

Type: Neutral
Formula: C₁₅H₁₅NO₅S₂

SMILES:

s1cccc1C(=O)COC(=O)CNS(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C15H15NO5S2/c1-11-4-6-12(7-5-11)23(19,20)16-9-15(18)21-10-13(17)14-3-2-8-22-14/h2-8,16H,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2916 kcal/mol

Physical Properties
Molecular Weight: 353.419 g/mol	logS: -4.01087	SlogP: 1.76092	Reactive groups: 1

Topological Properties
Globularity: 0.0414469	Sterimol/B1: 2.3829	Sterimol/B2: 2.93234	Sterimol/B3: 4.52683
Sterimol/B4: 7.69134	Sterimol/L: 18.9085

Surface and Volume Properties
Accessible surface: 593.35	Positive charged surface: 287.323	Negative charged surface: 306.028	Volume: 302
Hydrophobic surface: 427.921	Hydrophilic surface: 165.429

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: no related molecules available.