MMsINC Database Search


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MMsINC code: MMs00179950

Type: Neutral
Formula: C₁₉H₁₇N₃O₂S

SMILES:

S(Cc1ccc(cc1)C(=O)Nc1ccccc1OC)c1ncccn1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2877 kcal/mol

Physical Properties
Molecular Weight: 351.43 g/mol	logS: -5.69915	SlogP: 4.2962	Reactive groups: 0

Topological Properties
Globularity: 0.0186203	Sterimol/B1: 2.44297	Sterimol/B2: 3.16871	Sterimol/B3: 3.54945
Sterimol/B4: 7.40598	Sterimol/L: 20.6759

Surface and Volume Properties
Accessible surface: 630.054	Positive charged surface: 409.388	Negative charged surface: 220.667	Volume: 328.75
Hydrophobic surface: 522.31	Hydrophilic surface: 107.744

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.