MMsINC Database Search


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MMsINC code: MMs00214747

Type: Neutral
Formula: C₁₉H₁₉N₃O₂S

SMILES:

S(CC(=O)Nc1c(cccc1C)C)C1=Nc2c(cccc2)C(=O)N1C

InChI:

InChI=1/C19H19N3O2S/c1-12-7-6-8-13(2)17(12)21-16(23)11-25-19-20-15-10-5-4-9-14(15)18(24)22(19)3/h4-10H,11H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1452 kcal/mol

Physical Properties
Molecular Weight: 353.446 g/mol	logS: -5.45067	SlogP: 3.74844	Reactive groups: 0

Topological Properties
Globularity: 0.0487428	Sterimol/B1: 2.34492	Sterimol/B2: 3.6096	Sterimol/B3: 5.26588
Sterimol/B4: 6.81637	Sterimol/L: 18.0096

Surface and Volume Properties
Accessible surface: 604.13	Positive charged surface: 375.018	Negative charged surface: 229.112	Volume: 333
Hydrophobic surface: 503.944	Hydrophilic surface: 100.186

Pharmacophoric Properties
Hydrogen bond donors: 1	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.