MMsINC Database Search


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MMsINC code: MMs02574509

Type: Neutral
Formula: C₂₃H₁₉N₃O₂S

SMILES:

s1cc(c2c1N=CN(CC(=O)N1CCCc3c1cccc3)C2=O)-c1ccccc1

InChI:

InChI=1/C23H19N3O2S/c27-20(26-12-6-10-17-9-4-5-11-19(17)26)13-25-15-24-22-21(23(25)28)18(14-29-22)16-7-2-1-3-8-16/h1-5,7-9,11,14-15H,6,10,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6524 kcal/mol

Physical Properties
Molecular Weight: 401.49 g/mol	logS: -6.64921	SlogP: 4.51007	Reactive groups: 0

Topological Properties
Globularity: 0.134171	Sterimol/B1: 2.46114	Sterimol/B2: 3.58562	Sterimol/B3: 6.02919
Sterimol/B4: 8.43397	Sterimol/L: 16.3977

Surface and Volume Properties
Accessible surface: 641.891	Positive charged surface: 369.353	Negative charged surface: 272.538	Volume: 371.5
Hydrophobic surface: 570.965	Hydrophilic surface: 70.926

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.