MMsINC Database Search


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MMsINC code: MMs00210170

Type: Neutral
Formula: C₂₃H₂₄N₄O₂S

SMILES:

S(=O)(=O)(Nc1ccccc1CNc1nc2c(n1CC)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C23H24N4O2S/c1-3-27-22-11-7-6-10-21(22)25-23(27)24-16-18-8-4-5-9-20(18)26-30(28,29)19-14-12-17(2)13-15-19/h4-15,26H,3,16H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2436 kcal/mol

Physical Properties
Molecular Weight: 420.537 g/mol	logS: -6.32766	SlogP: 5.31032	Reactive groups: 0

Topological Properties
Globularity: 0.103679	Sterimol/B1: 2.53685	Sterimol/B2: 3.8695	Sterimol/B3: 6.94723
Sterimol/B4: 7.6831	Sterimol/L: 19.576

Surface and Volume Properties
Accessible surface: 688.376	Positive charged surface: 395.579	Negative charged surface: 292.798	Volume: 400.25
Hydrophobic surface: 567.995	Hydrophilic surface: 120.381

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.