MMsINC Database Search


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MMsINC code: MMs00578663

Type: Neutral
Formula: C₁₇H₉N₅O₃S

SMILES:

S1C=CN2c3nc(N)c(C#N)c(c3C(=O)N=C12)-c1cc2OCOc2cc1

InChI:

InChI=1/C17H9N5O3S/c18-6-9-12(8-1-2-10-11(5-8)25-7-24-10)13-15(20-14(9)19)22-3-4-26-17(22)21-16(13)23/h1-5H,7H2,(H2,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3407 kcal/mol

Physical Properties
Molecular Weight: 363.357 g/mol	logS: -4.54342	SlogP: 2.46538	Reactive groups: 0

Topological Properties
Globularity: 0.0617102	Sterimol/B1: 2.46005	Sterimol/B2: 4.61532	Sterimol/B3: 4.805
Sterimol/B4: 6.2642	Sterimol/L: 16.2983

Surface and Volume Properties
Accessible surface: 540.664	Positive charged surface: 294.473	Negative charged surface: 245.349	Volume: 298.75
Hydrophobic surface: 234.69	Hydrophilic surface: 305.974

Pharmacophoric Properties
Hydrogen bond donors: 1	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.