MMsINC Database Search


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MMsINC code: MMs01266539

Type: Neutral
Formula: C₁₆H₁₇N₃O₂S

SMILES:

s1c2ncnc(NCCc3cc(OC)c(OC)cc3)c2cc1

InChI:

InChI=1/C16H17N3O2S/c1-20-13-4-3-11(9-14(13)21-2)5-7-17-15-12-6-8-22-16(12)19-10-18-15/h3-4,6,8-10H,5,7H2,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9985 kcal/mol

Physical Properties
Molecular Weight: 315.397 g/mol	logS: -4.59052	SlogP: 3.36307	Reactive groups: 0

Topological Properties
Globularity: 0.0941037	Sterimol/B1: 2.17193	Sterimol/B2: 3.90441	Sterimol/B3: 4.84028
Sterimol/B4: 7.26039	Sterimol/L: 17.9327

Surface and Volume Properties
Accessible surface: 580.481	Positive charged surface: 395.492	Negative charged surface: 178.781	Volume: 295.75
Hydrophobic surface: 471.393	Hydrophilic surface: 109.088

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.