MMsINC Database Search


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MMsINC code: MMs03107695

Type: Neutral
Formula: C₁₆H₁₆N₄O₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)-c1nc(NC)c2c(n1)cccc2)C

InChI:

InChI=1/C16H16N4O2S/c1-17-16-13-8-3-4-9-14(13)18-15(19-16)11-6-5-7-12(10-11)20-23(2,21)22/h3-10,20H,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5414 kcal/mol

Physical Properties
Molecular Weight: 328.396 g/mol	logS: -4.76578	SlogP: 2.71	Reactive groups: 0

Topological Properties
Globularity: 0.0439586	Sterimol/B1: 2.10705	Sterimol/B2: 3.24331	Sterimol/B3: 3.40354
Sterimol/B4: 8.97959	Sterimol/L: 15.4348

Surface and Volume Properties
Accessible surface: 558.591	Positive charged surface: 323.273	Negative charged surface: 224.497	Volume: 296.625
Hydrophobic surface: 421.148	Hydrophilic surface: 137.443

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.