MMsINC Database Search


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MMsINC code: MMs02150966

Type: Neutral
Formula: C₁₅H₁₈N₂O₆S₂

SMILES:

S(=O)(=O)(NCc1ccc(S(=O)(=O)N)cc1)c1cc(OC)ccc1OC

InChI:

InChI=1/C15H18N2O6S2/c1-22-12-5-8-14(23-2)15(9-12)25(20,21)17-10-11-3-6-13(7-4-11)24(16,18)19/h3-9,17H,10H2,1-2H3,(H2,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7534 kcal/mol

Physical Properties
Molecular Weight: 386.449 g/mol	logS: -3.31813	SlogP: 1.0961	Reactive groups: 0

Topological Properties
Globularity: 0.100209	Sterimol/B1: 2.43538	Sterimol/B2: 2.80729	Sterimol/B3: 6.25202
Sterimol/B4: 6.30919	Sterimol/L: 18.134

Surface and Volume Properties
Accessible surface: 608.627	Positive charged surface: 357.1	Negative charged surface: 251.527	Volume: 320
Hydrophobic surface: 383.517	Hydrophilic surface: 225.11

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

MMs02150967
MAYBRIDGE-ZINC01034782