MMsINC Database Search


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MMsINC code: MMs01173360

Type: Neutral
Formula: C₂₃H₂₃N₃O₃S

SMILES:

s1cccc1C(=O)N(Cc1ccccc1)CC(=O)NCC(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C23H23N3O3S/c1-17-7-5-10-19(13-17)25-21(27)14-24-22(28)16-26(15-18-8-3-2-4-9-18)23(29)20-11-6-12-30-20/h2-13H,14-16H2,1H3,(H,24,28)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.977 kcal/mol

Physical Properties
Molecular Weight: 421.521 g/mol	logS: -5.64251	SlogP: 3.72022	Reactive groups: 0

Topological Properties
Globularity: 0.0445299	Sterimol/B1: 3.63184	Sterimol/B2: 3.83453	Sterimol/B3: 5.91408
Sterimol/B4: 6.54436	Sterimol/L: 20.6312

Surface and Volume Properties
Accessible surface: 713.606	Positive charged surface: 411.005	Negative charged surface: 302.601	Volume: 397.375
Hydrophobic surface: 597.699	Hydrophilic surface: 115.907

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.