MMsINC Database Search


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MMsINC code: MMs03077108

Type: Neutral
Formula: C₁₅H₁₅N₅O₄S

SMILES:

S(=O)(=O)(c1cc(OC)c(OC)cc1)c1nc2c(nc(nc2N)N)cc1

InChI:

InChI=1/C15H15N5O4S/c1-23-10-5-3-8(7-11(10)24-2)25(21,22)12-6-4-9-13(19-12)14(16)20-15(17)18-9/h3-7H,1-2H3,(H4,16,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7263 kcal/mol

Physical Properties
Molecular Weight: 361.382 g/mol	logS: -3.57641	SlogP: 1.0392	Reactive groups: 0

Topological Properties
Globularity: 0.11921	Sterimol/B1: 2.01297	Sterimol/B2: 2.45716	Sterimol/B3: 6.34931
Sterimol/B4: 7.58802	Sterimol/L: 15.5353

Surface and Volume Properties
Accessible surface: 577.981	Positive charged surface: 396.562	Negative charged surface: 181.419	Volume: 302.25
Hydrophobic surface: 304.569	Hydrophilic surface: 273.412

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.