MMsINC Database Search


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MMsINC code: MMs01761496

Type: Neutral
Formula: C₂₃H₁₉N₃O₄S

SMILES:

S(=O)(=O)(Nc1oc(c(n1)-c1ccccc1)-c1ccccc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C23H19N3O4S/c1-16(27)24-19-12-14-20(15-13-19)31(28,29)26-23-25-21(17-8-4-2-5-9-17)22(30-23)18-10-6-3-7-11-18/h2-15H,1H3,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8582 kcal/mol

Physical Properties
Molecular Weight: 433.488 g/mol	logS: -7.4628	SlogP: 4.7678	Reactive groups: 0

Topological Properties
Globularity: 0.162697	Sterimol/B1: 3.25874	Sterimol/B2: 4.46216	Sterimol/B3: 6.94558
Sterimol/B4: 7.58875	Sterimol/L: 17.9544

Surface and Volume Properties
Accessible surface: 688.961	Positive charged surface: 377.14	Negative charged surface: 311.821	Volume: 392.5
Hydrophobic surface: 528	Hydrophilic surface: 160.961

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.