MMsINC Database Search


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MMsINC code: MMs02609897

Type: Neutral
Formula: C₁₆H₁₄N₄O₂S

SMILES:

S(=O)(=O)(c1cnc(nc1-c1cccnc1)N)c1ccc(cc1)C

InChI:

InChI=1/C16H14N4O2S/c1-11-4-6-13(7-5-11)23(21,22)14-10-19-16(17)20-15(14)12-3-2-8-18-9-12/h2-10H,1H3,(H2,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3879 kcal/mol

Physical Properties
Molecular Weight: 326.38 g/mol	logS: -4.18587	SlogP: 2.26202	Reactive groups: 0

Topological Properties
Globularity: 0.198433	Sterimol/B1: 2.72487	Sterimol/B2: 3.50354	Sterimol/B3: 5.74963
Sterimol/B4: 6.9142	Sterimol/L: 13.7901

Surface and Volume Properties
Accessible surface: 509.215	Positive charged surface: 321.306	Negative charged surface: 186.498	Volume: 288
Hydrophobic surface: 342.627	Hydrophilic surface: 166.588

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.