MMsINC Database Search


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MMsINC code: MMs02082373

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S₂

SMILES:

S(=O)(=O)(Nc1ccc(N2S(=O)(=O)CCCC2)cc1)c1cccc(C)c1C

InChI:

InChI=1/C18H22N2O4S2/c1-14-6-5-7-18(15(14)2)26(23,24)19-16-8-10-17(11-9-16)20-12-3-4-13-25(20,21)22/h5-11,19H,3-4,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9373 kcal/mol

Physical Properties
Molecular Weight: 394.516 g/mol	logS: -4.14705	SlogP: 3.03424	Reactive groups: 0

Topological Properties
Globularity: 0.146177	Sterimol/B1: 2.51047	Sterimol/B2: 3.55149	Sterimol/B3: 5.43167
Sterimol/B4: 6.94656	Sterimol/L: 15.0986

Surface and Volume Properties
Accessible surface: 592.2	Positive charged surface: 337.34	Negative charged surface: 254.859	Volume: 344.375
Hydrophobic surface: 464.217	Hydrophilic surface: 127.983

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.