MMsINC Database Search


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MMsINC code: MMs01029498

Type: Neutral
Formula: C₁₇H₁₇N₃O₂S

SMILES:

S1CC(=O)N(c2cccnc12)CC(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C17H17N3O2S/c1-12-4-6-13(7-5-12)9-19-15(21)10-20-14-3-2-8-18-17(14)23-11-16(20)22/h2-8H,9-11H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6496 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -4.11873	SlogP: 2.41152	Reactive groups: 0

Topological Properties
Globularity: 0.0337082	Sterimol/B1: 2.44326	Sterimol/B2: 3.97365	Sterimol/B3: 4.76673
Sterimol/B4: 5.29559	Sterimol/L: 17.2811

Surface and Volume Properties
Accessible surface: 578.952	Positive charged surface: 350.642	Negative charged surface: 228.309	Volume: 303.625
Hydrophobic surface: 432.281	Hydrophilic surface: 146.671

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.