MMsINC Database Search


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MMsINC code: MMs01281859

Type: Neutral
Formula: C₁₇H₁₅N₃O₂S

SMILES:

S(CC(=O)Nc1ccc(cc1)C#N)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C17H15N3O2S/c1-12(21)19-14-6-8-16(9-7-14)23-11-17(22)20-15-4-2-13(10-18)3-5-15/h2-9H,11H2,1H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3967 kcal/mol

Physical Properties
Molecular Weight: 325.392 g/mol	logS: -4.96309	SlogP: 3.24748	Reactive groups: 0

Topological Properties
Globularity: 0.0115146	Sterimol/B1: 2.55704	Sterimol/B2: 2.60671	Sterimol/B3: 2.92681
Sterimol/B4: 6.07706	Sterimol/L: 21.5236

Surface and Volume Properties
Accessible surface: 589.764	Positive charged surface: 321.481	Negative charged surface: 268.283	Volume: 304.125
Hydrophobic surface: 382.261	Hydrophilic surface: 207.503

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.