MMsINC Database Search


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MMsINC code: MMs00671601

Type: Neutral
Formula: C₁₇H₁₇N₅O₃S

SMILES:

Sc1nnc(n1\N=C\c1ccc(OC)c(OC)c1OC)-c1cccnc1

InChI:

InChI=1/C17H17N5O3S/c1-23-13-7-6-11(14(24-2)15(13)25-3)10-19-22-16(20-21-17(22)26)12-5-4-8-18-9-12/h4-10H,1-3H3,(H,21,26)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.108 kcal/mol

Physical Properties
Molecular Weight: 371.421 g/mol	logS: -5.08291	SlogP: 2.5368	Reactive groups: 0

Topological Properties
Globularity: 0.185321	Sterimol/B1: 2.95744	Sterimol/B2: 4.46668	Sterimol/B3: 6.43921
Sterimol/B4: 7.9259	Sterimol/L: 15.4716

Surface and Volume Properties
Accessible surface: 604.311	Positive charged surface: 414.223	Negative charged surface: 190.087	Volume: 335.25
Hydrophobic surface: 467.879	Hydrophilic surface: 136.432

Pharmacophoric Properties
Hydrogen bond donors: 0	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.