MMsINC Database Search


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MMsINC code: MMs00974339

Type: Neutral
Formula: C₁₉H₁₉N₅O₂S₂

SMILES:

s1nc2c(n1)cccc2S(=O)(=O)n1nc(cc1N)-c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C19H19N5O2S2/c1-19(2,3)13-9-7-12(8-10-13)15-11-17(20)24(21-15)28(25,26)16-6-4-5-14-18(16)23-27-22-14/h4-11H,20H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.473 kcal/mol

Physical Properties
Molecular Weight: 413.526 g/mol	logS: -6.71853	SlogP: 3.6715	Reactive groups: 0

Topological Properties
Globularity: 0.0749543	Sterimol/B1: 3.46517	Sterimol/B2: 3.56028	Sterimol/B3: 5.73309
Sterimol/B4: 6.79801	Sterimol/L: 16.6025

Surface and Volume Properties
Accessible surface: 629.404	Positive charged surface: 359.352	Negative charged surface: 270.052	Volume: 361.625
Hydrophobic surface: 372.454	Hydrophilic surface: 256.95

Pharmacophoric Properties
Hydrogen bond donors: 1	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.