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MMsINC code: MMs00922856

Type: Neutral
Formula: C₂₁H₁₈N₂O₃S

SMILES:

S(O)(=O)(=O)c1ccc(N2N=C(CC2c2ccccc2)c2ccccc2)cc1

InChI:

InChI=1/C21H18N2O3S/c24-27(25,26)19-13-11-18(12-14-19)23-21(17-9-5-2-6-10-17)15-20(22-23)16-7-3-1-4-8-16/h1-14,21H,15H2,(H,24,25,26)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1783 kcal/mol

Physical Properties
Molecular Weight: 378.452 g/mol	logS: -5.23002	SlogP: 3.8188	Reactive groups: 0

Topological Properties
Globularity: 0.0846113	Sterimol/B1: 2.60812	Sterimol/B2: 3.11178	Sterimol/B3: 4.99982
Sterimol/B4: 9.6993	Sterimol/L: 16.9027

Surface and Volume Properties
Accessible surface: 625.047	Positive charged surface: 315.253	Negative charged surface: 309.794	Volume: 346.5
Hydrophobic surface: 494.094	Hydrophilic surface: 130.953

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00922857
CHEMDIV-ZINC04016061