MMsINC Database Search


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MMsINC code: MMs01949431

Type: Neutral
Formula: C₁₆H₁₅N₃O₃S

SMILES:

S(CC(=O)c1cc(OC)c(OC)cc1)c1[nH]c2cccnc2n1

InChI:

InChI=1/C16H15N3O3S/c1-21-13-6-5-10(8-14(13)22-2)12(20)9-23-16-18-11-4-3-7-17-15(11)19-16/h3-8H,9H2,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2588 kcal/mol

Physical Properties
Molecular Weight: 329.38 g/mol	logS: -5.60665	SlogP: 2.9501	Reactive groups: 0

Topological Properties
Globularity: 0.00561963	Sterimol/B1: 1.99962	Sterimol/B2: 2.37365	Sterimol/B3: 2.38686
Sterimol/B4: 7.63066	Sterimol/L: 18.1052

Surface and Volume Properties
Accessible surface: 581.604	Positive charged surface: 396.913	Negative charged surface: 184.691	Volume: 300.25
Hydrophobic surface: 418.925	Hydrophilic surface: 162.679

Pharmacophoric Properties
Hydrogen bond donors: 2	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.