MMsINC Database Search


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MMsINC code: MMs02913586

Type: Neutral
Formula: C₁₅H₁₅N₅O₃S

SMILES:

S(=O)(=O)(Nc1nc(nc(c1)C)C)c1ccc(NC(=O)CC#N)cc1

InChI:

InChI=1/C15H15N5O3S/c1-10-9-14(18-11(2)17-10)20-24(22,23)13-5-3-12(4-6-13)19-15(21)7-8-16/h3-6,9H,7H2,1-2H3,(H,19,21)(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.9735 kcal/mol

Physical Properties
Molecular Weight: 345.383 g/mol	logS: -3.0279	SlogP: 1.74642	Reactive groups: 0

Topological Properties
Globularity: 0.11433	Sterimol/B1: 2.42016	Sterimol/B2: 4.05478	Sterimol/B3: 6.34322
Sterimol/B4: 6.43468	Sterimol/L: 17.6057

Surface and Volume Properties
Accessible surface: 575.039	Positive charged surface: 323.532	Negative charged surface: 251.507	Volume: 300.125
Hydrophobic surface: 339.546	Hydrophilic surface: 235.493

Pharmacophoric Properties
Hydrogen bond donors: 2	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.