MMsINC Database Search


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MMsINC code: MMs02750324

Type: Neutral
Formula: C₁₅H₁₆N₂O₄S₂

SMILES:

S(c1ccncc1S(=O)(=O)NC(OCC)=O)c1cc(ccc1)C

InChI:

InChI=1/C15H16N2O4S2/c1-3-21-15(18)17-23(19,20)14-10-16-8-7-13(14)22-12-6-4-5-11(2)9-12/h4-10H,3H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-10.7979 kcal/mol

Physical Properties
Molecular Weight: 352.435 g/mol	logS: -4.27513	SlogP: 2.97602	Reactive groups: 0

Topological Properties
Globularity: 0.142513	Sterimol/B1: 2.1561	Sterimol/B2: 4.26353	Sterimol/B3: 4.55444
Sterimol/B4: 8.37795	Sterimol/L: 13.8024

Surface and Volume Properties
Accessible surface: 573.849	Positive charged surface: 353.201	Negative charged surface: 220.648	Volume: 306.5
Hydrophobic surface: 412.773	Hydrophilic surface: 161.076

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.