MMsINC Database Search


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MMsINC code: MMs01686941

Type: Neutral
Formula: C₁₄H₁₆N₄O₃S

SMILES:

S(=O)(=O)(Nc1c(n(nc1C)C)C)c1cc2CC(=O)Nc2cc1

InChI:

InChI=1/C14H16N4O3S/c1-8-14(9(2)18(3)16-8)17-22(20,21)11-4-5-12-10(6-11)7-13(19)15-12/h4-6,17H,7H2,1-3H3,(H,15,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0981 kcal/mol

Physical Properties
Molecular Weight: 320.373 g/mol	logS: -2.38951	SlogP: 1.69151	Reactive groups: 0

Topological Properties
Globularity: 0.287563	Sterimol/B1: 2.53052	Sterimol/B2: 4.15202	Sterimol/B3: 5.97591
Sterimol/B4: 6.5248	Sterimol/L: 13.0012

Surface and Volume Properties
Accessible surface: 512.88	Positive charged surface: 327.372	Negative charged surface: 185.509	Volume: 278.25
Hydrophobic surface: 336.617	Hydrophilic surface: 176.263

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.