MMsINC Database Search


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MMsINC code: MMs01389674

Type: Neutral
Formula: C₁₉H₁₇N₃O₂S

SMILES:

s1cc(nc1NCc1ccc(cc1)C)-c1cc2NC(=O)COc2cc1

InChI:

InChI=1/C19H17N3O2S/c1-12-2-4-13(5-3-12)9-20-19-22-16(11-25-19)14-6-7-17-15(8-14)21-18(23)10-24-17/h2-8,11H,9-10H2,1H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4362 kcal/mol

Physical Properties
Molecular Weight: 351.43 g/mol	logS: -5.69102	SlogP: 4.32792	Reactive groups: 0

Topological Properties
Globularity: 0.02814	Sterimol/B1: 3.60861	Sterimol/B2: 3.63954	Sterimol/B3: 3.74715
Sterimol/B4: 7.27841	Sterimol/L: 19.5029

Surface and Volume Properties
Accessible surface: 622.311	Positive charged surface: 363.962	Negative charged surface: 258.349	Volume: 325
Hydrophobic surface: 491.586	Hydrophilic surface: 130.725

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.