MMsINC Database Search


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MMsINC code: MMs00444901

Type: Neutral
Formula: C₂₀H₁₈N₂O₄S₂

SMILES:

s1cc(S(=O)(=O)N2CCc3c(C2)cccc3)cc1C(=O)Nc1cc(O)ccc1

InChI:

InChI=1/C20H18N2O4S2/c23-17-7-3-6-16(10-17)21-20(24)19-11-18(13-27-19)28(25,26)22-9-8-14-4-1-2-5-15(14)12-22/h1-7,10-11,13,23H,8-9,12H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0016 kcal/mol

Physical Properties
Molecular Weight: 414.506 g/mol	logS: -4.66492	SlogP: 3.71937	Reactive groups: 0

Topological Properties
Globularity: 0.0259095	Sterimol/B1: 3.02164	Sterimol/B2: 3.35894	Sterimol/B3: 4.57993
Sterimol/B4: 7.29319	Sterimol/L: 19.5603

Surface and Volume Properties
Accessible surface: 648.1	Positive charged surface: 335.797	Negative charged surface: 312.303	Volume: 359.25
Hydrophobic surface: 499.518	Hydrophilic surface: 148.582

Pharmacophoric Properties
Hydrogen bond donors: 2	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.