MMsINC Database Search


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MMsINC code: MMs00396283

Type: Neutral
Formula: C₂₁H₁₉N₃O₂S

SMILES:

s1cccc1\C=C(\NC(=O)c1ccc(cc1)C)/C(=O)NCc1cccnc1

InChI:

InChI=1/C21H19N3O2S/c1-15-6-8-17(9-7-15)20(25)24-19(12-18-5-3-11-27-18)21(26)23-14-16-4-2-10-22-13-16/h2-13H,14H2,1H3,(H,23,26)(H,24,25)/b19-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.28 kcal/mol

Physical Properties
Molecular Weight: 377.468 g/mol	logS: -4.8332	SlogP: 3.80522	Reactive groups: 0

Topological Properties
Globularity: 0.0440217	Sterimol/B1: 2.66763	Sterimol/B2: 3.61831	Sterimol/B3: 3.72971
Sterimol/B4: 9.06569	Sterimol/L: 19.3619

Surface and Volume Properties
Accessible surface: 656.078	Positive charged surface: 377.739	Negative charged surface: 278.339	Volume: 358.625
Hydrophobic surface: 568.526	Hydrophilic surface: 87.552

Pharmacophoric Properties
Hydrogen bond donors: 2	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.