MMsINC Database Search


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MMsINC code: MMs02082339

Type: Neutral
Formula: C₁₈H₂₂N₂O₅S₂

SMILES:

S(=O)(=O)(Nc1ccc(N2S(=O)(=O)CCCC2)cc1)c1cc(ccc1OC)C

InChI:

InChI=1/C18H22N2O5S2/c1-14-5-10-17(25-2)18(13-14)27(23,24)19-15-6-8-16(9-7-15)20-11-3-4-12-26(20,21)22/h5-10,13,19H,3-4,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.148 kcal/mol

Physical Properties
Molecular Weight: 410.515 g/mol	logS: -4.03696	SlogP: 2.73442	Reactive groups: 0

Topological Properties
Globularity: 0.185968	Sterimol/B1: 2.21193	Sterimol/B2: 4.51194	Sterimol/B3: 4.65173
Sterimol/B4: 8.2848	Sterimol/L: 14.9266

Surface and Volume Properties
Accessible surface: 618.882	Positive charged surface: 382.131	Negative charged surface: 236.751	Volume: 354.25
Hydrophobic surface: 487.358	Hydrophilic surface: 131.524

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.