MMsINC Database Search


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MMsINC code: MMs00123649

Type: Neutral
Formula: C₁₉H₁₅N₃O₂S

SMILES:

s1cncc1-c1nc2c(n1Cc1ccc(cc1)C(OC)=O)cccc2

InChI:

InChI=1/C19H15N3O2S/c1-24-19(23)14-8-6-13(7-9-14)11-22-16-5-3-2-4-15(16)21-18(22)17-10-20-12-25-17/h2-10,12H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8351 kcal/mol

Physical Properties
Molecular Weight: 349.414 g/mol	logS: -5.37231	SlogP: 4.2611	Reactive groups: 0

Topological Properties
Globularity: 0.110506	Sterimol/B1: 2.79837	Sterimol/B2: 4.85584	Sterimol/B3: 4.95543
Sterimol/B4: 8.3036	Sterimol/L: 14.6152

Surface and Volume Properties
Accessible surface: 569.416	Positive charged surface: 362.478	Negative charged surface: 206.938	Volume: 322.5
Hydrophobic surface: 452.302	Hydrophilic surface: 117.114

Pharmacophoric Properties
Hydrogen bond donors: 0	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.