MMsINC Database Search


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MMsINC code: MMs00971578

Type: Neutral
Formula: C₁₉H₁₇N₃O₂S

SMILES:

s1cccc1CNC(=O)c1n(c-2c(c1)C(=O)N(c1c-2cccc1)C)C

InChI:

InChI=1/C19H17N3O2S/c1-21-16(18(23)20-11-12-6-5-9-25-12)10-14-17(21)13-7-3-4-8-15(13)22(2)19(14)24/h3-10H,11H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0339 kcal/mol

Physical Properties
Molecular Weight: 351.43 g/mol	logS: -4.20941	SlogP: 3.8992	Reactive groups: 0

Topological Properties
Globularity: 0.023672	Sterimol/B1: 3.15882	Sterimol/B2: 3.76036	Sterimol/B3: 3.92213
Sterimol/B4: 6.85178	Sterimol/L: 16.1969

Surface and Volume Properties
Accessible surface: 583.523	Positive charged surface: 326.707	Negative charged surface: 256.817	Volume: 324
Hydrophobic surface: 484.153	Hydrophilic surface: 99.37

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.