MMsINC Database Search


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MMsINC code: MMs00445146

Type: Neutral
Formula: C₁₈H₂₂N₂O₅S₂

SMILES:

s1cc(S(=O)(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1C(=O)NCC

InChI:

InChI=1/C18H22N2O5S2/c1-4-19-18(21)17-9-14(11-26-17)27(22,23)20-6-5-12-7-15(24-2)16(25-3)8-13(12)10-20/h7-9,11H,4-6,10H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1731 kcal/mol

Physical Properties
Molecular Weight: 410.515 g/mol	logS: -3.63098	SlogP: 2.52837	Reactive groups: 0

Topological Properties
Globularity: 0.0353632	Sterimol/B1: 2.49066	Sterimol/B2: 5.54737	Sterimol/B3: 5.55688
Sterimol/B4: 5.8577	Sterimol/L: 20.5686

Surface and Volume Properties
Accessible surface: 662.025	Positive charged surface: 441.207	Negative charged surface: 220.817	Volume: 360.5
Hydrophobic surface: 517.885	Hydrophilic surface: 144.14

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.