MMsINC Database Search


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MMsINC code: MMs03228583

Type: Neutral
Formula: C₂₁H₁₉N₅O₂S

SMILES:

S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(\N=C\c2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C21H19N5O2S/c1-14-11-15(2)25-21(24-14)26-29(27,28)18-9-7-17(8-10-18)22-12-16-13-23-20-6-4-3-5-19(16)20/h3-13,23H,1-2H3,(H,24,25,26)/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.645 kcal/mol

Physical Properties
Molecular Weight: 405.482 g/mol	logS: -5.39274	SlogP: 4.12614	Reactive groups: 0

Topological Properties
Globularity: 0.112158	Sterimol/B1: 2.63337	Sterimol/B2: 2.84927	Sterimol/B3: 6.76198
Sterimol/B4: 7.94857	Sterimol/L: 18.7756

Surface and Volume Properties
Accessible surface: 661.128	Positive charged surface: 364.121	Negative charged surface: 291.01	Volume: 369.5
Hydrophobic surface: 488.142	Hydrophilic surface: 172.986

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.