MMsINC Database Search


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MMsINC code: MMs01627132

Type: Neutral
Formula: C₁₈H₁₇N₃O₂S

SMILES:

s1cc(nc1NC(=O)c1ccncc1)-c1ccc(OCCC)cc1

InChI:

InChI=1/C18H17N3O2S/c1-2-11-23-15-5-3-13(4-6-15)16-12-24-18(20-16)21-17(22)14-7-9-19-10-8-14/h3-10,12H,2,11H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0951 kcal/mol

Physical Properties
Molecular Weight: 339.419 g/mol	logS: -4.54264	SlogP: 4.2462	Reactive groups: 0

Topological Properties
Globularity: 0.00358795	Sterimol/B1: 2.37561	Sterimol/B2: 2.3775	Sterimol/B3: 4.53679
Sterimol/B4: 4.60218	Sterimol/L: 21.932

Surface and Volume Properties
Accessible surface: 616.319	Positive charged surface: 387.37	Negative charged surface: 228.949	Volume: 323.125
Hydrophobic surface: 509.355	Hydrophilic surface: 106.964

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.