MMsINC Database Search


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MMsINC code: MMs00187328

Type: Neutral
Formula: C₂₃H₁₇N₃OS

SMILES:

s1cccc1CC(=O)Nc1cc(ccc1)-c1[nH]c2c(n1)cc1c(c2)cccc1

InChI:

InChI=1/C23H17N3OS/c27-22(14-19-9-4-10-28-19)24-18-8-3-7-17(11-18)23-25-20-12-15-5-1-2-6-16(15)13-21(20)26-23/h1-13H,14H2,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5323 kcal/mol

Physical Properties
Molecular Weight: 383.475 g/mol	logS: -8.20625	SlogP: 5.62577	Reactive groups: 0

Topological Properties
Globularity: 0.022809	Sterimol/B1: 3.40039	Sterimol/B2: 3.47618	Sterimol/B3: 5.42626
Sterimol/B4: 8.24069	Sterimol/L: 17.5784

Surface and Volume Properties
Accessible surface: 656.354	Positive charged surface: 350.244	Negative charged surface: 295.357	Volume: 362.125
Hydrophobic surface: 582.926	Hydrophilic surface: 73.428

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.