MMsINC Database Search


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MMsINC code: MMs02112269

Type: Neutral
Formula: C₂₃H₂₀N₄O₂S

SMILES:

S(=O)(=O)(Cc1nc(nc(NCc2ccccc2)c1)-c1ccncc1)c1ccccc1

InChI:

InChI=1/C23H20N4O2S/c28-30(29,21-9-5-2-6-10-21)17-20-15-22(25-16-18-7-3-1-4-8-18)27-23(26-20)19-11-13-24-14-12-19/h1-15H,16-17H2,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1197 kcal/mol

Physical Properties
Molecular Weight: 416.505 g/mol	logS: -5.65239	SlogP: 4.6574	Reactive groups: 0

Topological Properties
Globularity: 0.0429155	Sterimol/B1: 3.57838	Sterimol/B2: 3.76925	Sterimol/B3: 3.83745
Sterimol/B4: 11.1339	Sterimol/L: 18.5598

Surface and Volume Properties
Accessible surface: 713.601	Positive charged surface: 423.908	Negative charged surface: 284.568	Volume: 390.75
Hydrophobic surface: 597.154	Hydrophilic surface: 116.447

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.