MMsINC Database Search


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MMsINC code: MMs00257747

Type: Neutral
Formula: C₁₅H₁₁N₅O₃S

SMILES:

SC=1NC(=O)c2c(nc(N)c(C#N)c2-c2cc(OC)c(O)cc2)N=1

InChI:

InChI=1/C15H11N5O3S/c1-23-9-4-6(2-3-8(9)21)10-7(5-16)12(17)18-13-11(10)14(22)20-15(24)19-13/h2-4,21H,1H3,(H4,17,18,19,20,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9147 kcal/mol

Physical Properties
Molecular Weight: 341.351 g/mol	logS: -4.78687	SlogP: 1.57738	Reactive groups: 0

Topological Properties
Globularity: 0.158652	Sterimol/B1: 2.13262	Sterimol/B2: 4.69978	Sterimol/B3: 5.82488
Sterimol/B4: 5.97058	Sterimol/L: 13.8653

Surface and Volume Properties
Accessible surface: 534.267	Positive charged surface: 328.929	Negative charged surface: 203.965	Volume: 286.75
Hydrophobic surface: 196.805	Hydrophilic surface: 337.462

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.