MMsINC Database Search


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MMsINC code: MMs03762121

Type: Neutral
Formula: C₂₁H₁₆N₂O₃S

SMILES:

S(=O)(=O)(N=Nc1c2c(c3c(cccc3)c1O)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C21H16N2O3S/c1-14-10-12-15(13-11-14)27(25,26)23-22-20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)21(20)24/h2-13,24H,1H3/b23-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.441 kcal/mol

Physical Properties
Molecular Weight: 376.436 g/mol	logS: -7.3685	SlogP: 5.47962	Reactive groups: 0

Topological Properties
Globularity: 0.035982	Sterimol/B1: 3.61163	Sterimol/B2: 3.63378	Sterimol/B3: 5.11472
Sterimol/B4: 6.9147	Sterimol/L: 17.3056

Surface and Volume Properties
Accessible surface: 618.568	Positive charged surface: 296.589	Negative charged surface: 299.694	Volume: 342.625
Hydrophobic surface: 529.681	Hydrophilic surface: 88.887

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.