MMsINC Database Search


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MMsINC code: MMs01239458

Type: Neutral
Formula: C₂₁H₁₆N₂O₃S₂

SMILES:

S1\C(=N\c2ccccc2)\N(S(=O)(=O)c2ccccc2)C(=O)C1c1ccccc1

InChI:

InChI=1/C21H16N2O3S2/c24-20-19(16-10-4-1-5-11-16)27-21(22-17-12-6-2-7-13-17)23(20)28(25,26)18-14-8-3-9-15-18/h1-15,19H/b22-21-/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4682 kcal/mol

Physical Properties
Molecular Weight: 408.502 g/mol	logS: -6.97459	SlogP: 4.4752	Reactive groups: 0

Topological Properties
Globularity: 0.235438	Sterimol/B1: 2.66042	Sterimol/B2: 2.98929	Sterimol/B3: 6.31351
Sterimol/B4: 9.18044	Sterimol/L: 14.1564

Surface and Volume Properties
Accessible surface: 619.867	Positive charged surface: 298.749	Negative charged surface: 321.118	Volume: 359.625
Hydrophobic surface: 514.659	Hydrophilic surface: 105.208

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.