MMsINC Database Search


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MMsINC code: MMs00506012

Type: Neutral
Formula: C₁₈H₁₈N₄O₄S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)Nc1cc2c(N=CN(C)C2=O)cc1

InChI:

InChI=1/C18H18N4O4S/c1-21(2)27(25,26)14-7-4-12(5-8-14)17(23)20-13-6-9-16-15(10-13)18(24)22(3)11-19-16/h4-11H,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6688 kcal/mol

Physical Properties
Molecular Weight: 386.432 g/mol	logS: -3.86529	SlogP: 1.9346	Reactive groups: 0

Topological Properties
Globularity: 0.0312632	Sterimol/B1: 2.17704	Sterimol/B2: 3.55708	Sterimol/B3: 4.2651
Sterimol/B4: 7.10511	Sterimol/L: 19.0783

Surface and Volume Properties
Accessible surface: 622.953	Positive charged surface: 413.959	Negative charged surface: 208.994	Volume: 340.5
Hydrophobic surface: 452.429	Hydrophilic surface: 170.524

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.