MMsINC Database Search


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MMsINC code: MMs01604907

Type: Neutral
Formula: C₂₀H₁₉N₃O₂S

SMILES:

S(CC(=O)Nc1ccccc1C(=O)C)c1ncc(n1C)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4729 kcal/mol

Physical Properties
Molecular Weight: 365.457 g/mol	logS: -6.21013	SlogP: 4.3797	Reactive groups: 0

Topological Properties
Globularity: 0.0194862	Sterimol/B1: 2.38458	Sterimol/B2: 2.50584	Sterimol/B3: 3.80683
Sterimol/B4: 7.34558	Sterimol/L: 20.3309

Surface and Volume Properties
Accessible surface: 636.752	Positive charged surface: 390.224	Negative charged surface: 246.528	Volume: 348.125
Hydrophobic surface: 519.008	Hydrophilic surface: 117.744

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.