MMsINC Database Search


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MMsINC code: MMs01391207

Type: Neutral
Formula: C₁₅H₁₈N₂O₅S₂

SMILES:

S(=O)(=O)(NCc1ccc(S(=O)(=O)N)cc1)c1ccc(OCC)cc1

InChI:

InChI=1/C15H18N2O5S2/c1-2-22-13-5-9-15(10-6-13)24(20,21)17-11-12-3-7-14(8-4-12)23(16,18)19/h3-10,17H,2,11H2,1H3,(H2,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.22108 kcal/mol

Physical Properties
Molecular Weight: 370.45 g/mol	logS: -3.59496	SlogP: 1.4776	Reactive groups: 0

Topological Properties
Globularity: 0.0585601	Sterimol/B1: 2.15772	Sterimol/B2: 3.33962	Sterimol/B3: 4.03296
Sterimol/B4: 7.8791	Sterimol/L: 18.6548

Surface and Volume Properties
Accessible surface: 605.234	Positive charged surface: 326.06	Negative charged surface: 279.173	Volume: 313.625
Hydrophobic surface: 359.548	Hydrophilic surface: 245.686

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs01391208
ENAMINE-ZINC03353660