MMsINC Database Search


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MMsINC code: MMs01080329

Type: Neutral
Formula: C₁₆H₁₆N₆O₄S

SMILES:

S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(N\N=C(\C#N)/C(OC)=O)cc1

InChI:

InChI=1/C16H16N6O4S/c1-10-8-11(2)19-16(18-10)22-27(24,25)13-6-4-12(5-7-13)20-21-14(9-17)15(23)26-3/h4-8,20H,1-3H3,(H,18,19,22)/b21-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2758 kcal/mol

Physical Properties
Molecular Weight: 388.408 g/mol	logS: -4.11657	SlogP: 1.35872	Reactive groups: 0

Topological Properties
Globularity: 0.098336	Sterimol/B1: 2.71871	Sterimol/B2: 2.80413	Sterimol/B3: 5.66735
Sterimol/B4: 8.22773	Sterimol/L: 18.2466

Surface and Volume Properties
Accessible surface: 634.93	Positive charged surface: 373.041	Negative charged surface: 261.888	Volume: 333
Hydrophobic surface: 390.016	Hydrophilic surface: 244.914

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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.