MMsINC Database Search


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MMsINC code: MMs02743143

Type: Neutral
Formula: C₁₉H₂₂N₂O₇S₂

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(S(=O)(=O)NCCc2cc3OCOc3cc2)cc1

InChI:

InChI=1/C19H22N2O7S2/c22-29(23,20-8-7-15-1-6-18-19(13-15)28-14-27-18)16-2-4-17(5-3-16)30(24,25)21-9-11-26-12-10-21/h1-6,13,20H,7-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7271 kcal/mol

Physical Properties
Molecular Weight: 454.524 g/mol	logS: -3.21237	SlogP: 0.95717	Reactive groups: 0

Topological Properties
Globularity: 0.0591867	Sterimol/B1: 3.24236	Sterimol/B2: 4.07121	Sterimol/B3: 4.73224
Sterimol/B4: 8.36488	Sterimol/L: 18.8545

Surface and Volume Properties
Accessible surface: 690.867	Positive charged surface: 434.76	Negative charged surface: 256.106	Volume: 380.125
Hydrophobic surface: 485.321	Hydrophilic surface: 205.546

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	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: 0

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Ions/Tautomers related molecules: no related molecules available.