MMsINC Database Search


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MMsINC code: MMs00227101

Type: Neutral
Formula: C₂₀H₁₉N₃O₂S

SMILES:

S(CC(=O)Nc1ccc(cc1)C)c1ncc(n1C(=O)C)-c1ccccc1

InChI:

InChI=1/C20H19N3O2S/c1-14-8-10-17(11-9-14)22-19(25)13-26-20-21-12-18(23(20)15(2)24)16-6-4-3-5-7-16/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)=110.529 kcal/mol

Physical Properties
Molecular Weight: 365.457 g/mol	logS: -6.76645	SlogP: 4.24942	Reactive groups: 0

Topological Properties
Globularity: 0.0133886	Sterimol/B1: 2.98682	Sterimol/B2: 3.46922	Sterimol/B3: 4.19353
Sterimol/B4: 4.9955	Sterimol/L: 21.4524

Surface and Volume Properties
Accessible surface: 646.733	Positive charged surface: 371.245	Negative charged surface: 275.488	Volume: 346.25
Hydrophobic surface: 523.234	Hydrophilic surface: 123.499

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.