MMsINC Database Search


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MMsINC code: MMs00254472

Type: Neutral
Formula: C₂₀H₁₇N₃O₂S

SMILES:

S(=O)(=O)(Cc1ccccc1)c1nc2c(n1Cc1ncccc1)cccc2

InChI:

InChI=1/C20H17N3O2S/c24-26(25,15-16-8-2-1-3-9-16)20-22-18-11-4-5-12-19(18)23(20)14-17-10-6-7-13-21-17/h1-13H,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7551 kcal/mol

Physical Properties
Molecular Weight: 363.441 g/mol	logS: -4.8716	SlogP: 3.9863	Reactive groups: 0

Topological Properties
Globularity: 0.0735769	Sterimol/B1: 3.53756	Sterimol/B2: 3.98804	Sterimol/B3: 5.53836
Sterimol/B4: 6.37371	Sterimol/L: 15.8521

Surface and Volume Properties
Accessible surface: 597.465	Positive charged surface: 340.222	Negative charged surface: 257.243	Volume: 336.375
Hydrophobic surface: 527.228	Hydrophilic surface: 70.237

Pharmacophoric Properties
Hydrogen bond donors: 0	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.