MMsINC Database Search


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MMsINC code: MMs01322184

Type: Neutral
Formula: C₂₀H₁₈N₆O₃S

SMILES:

S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=O)Nc2ccccc2C#N)cc1

InChI:

InChI=1/C20H18N6O3S/c1-13-11-14(2)23-19(22-13)26-30(28,29)17-9-7-16(8-10-17)24-20(27)25-18-6-4-3-5-15(18)12-21/h3-11H,1-2H3,(H,22,23,26)(H2,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8496 kcal/mol

Physical Properties
Molecular Weight: 422.469 g/mol	logS: -5.3962	SlogP: 3.40992	Reactive groups: 0

Topological Properties
Globularity: 0.0434626	Sterimol/B1: 3.21389	Sterimol/B2: 3.48441	Sterimol/B3: 5.03559
Sterimol/B4: 8.07907	Sterimol/L: 20.2364

Surface and Volume Properties
Accessible surface: 669.766	Positive charged surface: 365.777	Negative charged surface: 303.989	Volume: 373.5
Hydrophobic surface: 433.122	Hydrophilic surface: 236.644

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.