MMsINC Database Search


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MMsINC code: MMs03373985

Type: Neutral
Formula: C₁₉H₁₉N₃O₄S

SMILES:

S(=O)(=O)(NC(C)C)c1cc(N=Nc2c3c(ccc2O)cccc3)c(O)cc1

InChI:

InChI=1/C19H19N3O4S/c1-12(2)22-27(25,26)14-8-10-17(23)16(11-14)20-21-19-15-6-4-3-5-13(15)7-9-18(19)24/h3-12,22-24H,1-2H3/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7529 kcal/mol

Physical Properties
Molecular Weight: 385.444 g/mol	logS: -4.92406	SlogP: 4.3531	Reactive groups: 0

Topological Properties
Globularity: 0.0837356	Sterimol/B1: 2.13212	Sterimol/B2: 2.8827	Sterimol/B3: 5.15274
Sterimol/B4: 9.36068	Sterimol/L: 14.505

Surface and Volume Properties
Accessible surface: 606.749	Positive charged surface: 333.12	Negative charged surface: 264.818	Volume: 346.125
Hydrophobic surface: 419.087	Hydrophilic surface: 187.662

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.