MMsINC Database Search


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MMsINC code: MMs00232851

Type: Neutral
Formula: C₂₀H₁₉N₃O₂S

SMILES:

S(CC(=O)Nc1ccccc1)c1ncc(n1C(=O)CC)-c1ccccc1

InChI:

InChI=1/C20H19N3O2S/c1-2-19(25)23-17(15-9-5-3-6-10-15)13-21-20(23)26-14-18(24)22-16-11-7-4-8-12-16/h3-13H,2,14H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.905 kcal/mol

Physical Properties
Molecular Weight: 365.457 g/mol	logS: -6.4943	SlogP: 4.3311	Reactive groups: 0

Topological Properties
Globularity: 0.0149906	Sterimol/B1: 2.23975	Sterimol/B2: 2.43269	Sterimol/B3: 3.34257
Sterimol/B4: 8.35346	Sterimol/L: 20.4609

Surface and Volume Properties
Accessible surface: 642.259	Positive charged surface: 395.5	Negative charged surface: 246.759	Volume: 343.5
Hydrophobic surface: 521.78	Hydrophilic surface: 120.479

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.