MMsINC Database Search


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MMsINC code: MMs02045602

Type: Neutral
Formula: C₂₀H₂₀N₂O₄S₂

SMILES:

s1c(nc(C)c1CCNS(=O)(=O)c1cc2OCCOc2cc1)-c1ccccc1

InChI:

InChI=1/C20H20N2O4S2/c1-14-19(27-20(22-14)15-5-3-2-4-6-15)9-10-21-28(23,24)16-7-8-17-18(13-16)26-12-11-25-17/h2-8,13,21H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6365 kcal/mol

Physical Properties
Molecular Weight: 416.522 g/mol	logS: -5.32343	SlogP: 3.41069	Reactive groups: 0

Topological Properties
Globularity: 0.0789401	Sterimol/B1: 2.36359	Sterimol/B2: 2.47617	Sterimol/B3: 5.0528
Sterimol/B4: 9.33262	Sterimol/L: 16.2938

Surface and Volume Properties
Accessible surface: 679.047	Positive charged surface: 406.292	Negative charged surface: 272.755	Volume: 368.75
Hydrophobic surface: 559.635	Hydrophilic surface: 119.412

Pharmacophoric Properties
Hydrogen bond donors: 1	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.