MMsINC Database Search


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MMsINC code: MMs01423356

Type: Neutral
Formula: C₁₅H₁₅N₃O₃S

SMILES:

s1c2ncnc(Nc3cc(OC)c(OC)c(OC)c3)c2cc1

InChI:

InChI=1/C15H15N3O3S/c1-19-11-6-9(7-12(20-2)13(11)21-3)18-14-10-4-5-22-15(10)17-8-16-14/h4-8H,1-3H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4641 kcal/mol

Physical Properties
Molecular Weight: 317.369 g/mol	logS: -4.63539	SlogP: 3.4607	Reactive groups: 0

Topological Properties
Globularity: 0.0600939	Sterimol/B1: 2.13929	Sterimol/B2: 2.78655	Sterimol/B3: 3.67854
Sterimol/B4: 9.3571	Sterimol/L: 15.7378

Surface and Volume Properties
Accessible surface: 539.353	Positive charged surface: 384.384	Negative charged surface: 149.552	Volume: 286.75
Hydrophobic surface: 442.408	Hydrophilic surface: 96.945

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.