MMsINC Database Search


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MMsINC code: MMs01593339

Type: Neutral
Formula: C₁₉H₁₇N₃O₂S

SMILES:

s1cc(nc1NC(C)c1ccccc1)-c1cc2NC(=O)COc2cc1

InChI:

InChI=1/C19H17N3O2S/c1-12(13-5-3-2-4-6-13)20-19-22-16(11-25-19)14-7-8-17-15(9-14)21-18(23)10-24-17/h2-9,11-12H,10H2,1H3,(H,20,22)(H,21,23)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1726 kcal/mol

Physical Properties
Molecular Weight: 351.43 g/mol	logS: -5.54431	SlogP: 4.4096	Reactive groups: 0

Topological Properties
Globularity: 0.036239	Sterimol/B1: 2.22501	Sterimol/B2: 3.57069	Sterimol/B3: 5.13218
Sterimol/B4: 6.64789	Sterimol/L: 18.1798

Surface and Volume Properties
Accessible surface: 603.517	Positive charged surface: 341.215	Negative charged surface: 262.302	Volume: 325.25
Hydrophobic surface: 466.533	Hydrophilic surface: 136.984

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.