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MMsINC code: MMs00511491

Type: Neutral
Formula: C₂₃H₂₀N₄O₂S

SMILES:

S(=O)(=O)(N\N=C\c1cn(nc1-c1ccccc1)-c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C23H20N4O2S/c1-18-12-14-22(15-13-18)30(28,29)26-24-16-20-17-27(21-10-6-3-7-11-21)25-23(20)19-8-4-2-5-9-19/h2-17,26H,1H3/b24-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.091 kcal/mol

Physical Properties
Molecular Weight: 416.505 g/mol	logS: -6.53565	SlogP: 4.16012	Reactive groups: 0

Topological Properties
Globularity: 0.141329	Sterimol/B1: 2.44344	Sterimol/B2: 7.31607	Sterimol/B3: 7.34729
Sterimol/B4: 7.3479	Sterimol/L: 15.2691

Surface and Volume Properties
Accessible surface: 708.474	Positive charged surface: 356.811	Negative charged surface: 351.663	Volume: 391.875
Hydrophobic surface: 576.236	Hydrophilic surface: 132.238

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.