MMsINC Database Search


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MMsINC code: MMs00256173

Type: Neutral
Formula: C₂₂H₂₅N₅O₂S

SMILES:

S(=O)(=O)(\N=C(\Nc1ccc(cc1)C(C)C)/Nc1nc(cc(n1)C)C)c1ccccc1

InChI:

InChI=1/C22H25N5O2S/c1-15(2)18-10-12-19(13-11-18)25-22(26-21-23-16(3)14-17(4)24-21)27-30(28,29)20-8-6-5-7-9-20/h5-15H,1-4H3,(H2,23,24,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4134 kcal/mol

Physical Properties
Molecular Weight: 423.541 g/mol	logS: -7.02951	SlogP: 4.48574	Reactive groups: 0

Topological Properties
Globularity: 0.0529523	Sterimol/B1: 3.4127	Sterimol/B2: 3.96869	Sterimol/B3: 5.31586
Sterimol/B4: 6.99375	Sterimol/L: 18.4554

Surface and Volume Properties
Accessible surface: 698.614	Positive charged surface: 423.258	Negative charged surface: 275.357	Volume: 400.625
Hydrophobic surface: 565.082	Hydrophilic surface: 133.532

Pharmacophoric Properties
Hydrogen bond donors: 2	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.