MMsINC Database Search


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MMsINC code: MMs01421900

Type: Neutral
Formula: C₂₃H₂₁N₃OS

SMILES:

S(CC(=O)NC(c1ccccc1)c1ccccc1)c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C23H21N3OS/c1-16-12-13-19-20(14-16)25-23(24-19)28-15-21(27)26-22(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-14,22H,15H2,1H3,(H,24,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3102 kcal/mol

Physical Properties
Molecular Weight: 387.507 g/mol	logS: -7.61001	SlogP: 4.96472	Reactive groups: 0

Topological Properties
Globularity: 0.0737579	Sterimol/B1: 3.53198	Sterimol/B2: 4.25226	Sterimol/B3: 5.18467
Sterimol/B4: 6.99878	Sterimol/L: 18.234

Surface and Volume Properties
Accessible surface: 693.55	Positive charged surface: 388.557	Negative charged surface: 304.993	Volume: 379.25
Hydrophobic surface: 573.55	Hydrophilic surface: 120

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.