MMsINC Database Search


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MMsINC code: MMs00210553

Type: Neutral
Formula: C₁₇H₂₀N₂O₅S₂

SMILES:

S(=O)(=O)(N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(OC)cc1

InChI:

InChI=1/C17H20N2O5S2/c1-24-15-7-9-17(10-8-15)26(22,23)19-13-11-18(12-14-19)25(20,21)16-5-3-2-4-6-16/h2-10H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9501 kcal/mol

Physical Properties
Molecular Weight: 396.488 g/mol	logS: -3.20556	SlogP: 1.3904	Reactive groups: 0

Topological Properties
Globularity: 0.0487118	Sterimol/B1: 2.90877	Sterimol/B2: 3.25949	Sterimol/B3: 4.9464
Sterimol/B4: 5.35612	Sterimol/L: 19.7073

Surface and Volume Properties
Accessible surface: 613.57	Positive charged surface: 360.063	Negative charged surface: 253.507	Volume: 339.5
Hydrophobic surface: 496.84	Hydrophilic surface: 116.73

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.