MMsINC Database Search


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MMsINC code: MMs00208136

Type: Neutral
Formula: C₂₃H₂₅N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ncccc1)c1ccc(cc1)C(C)C)c1ccccc1

InChI:

InChI=1/C23H25N3O3S/c1-18(2)19-11-13-21(14-12-19)26(30(28,29)22-9-4-3-5-10-22)17-23(27)25-16-20-8-6-7-15-24-20/h3-15,18H,16-17H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3001 kcal/mol

Physical Properties
Molecular Weight: 423.537 g/mol	logS: -5.46191	SlogP: 3.9831	Reactive groups: 0

Topological Properties
Globularity: 0.0735488	Sterimol/B1: 3.84802	Sterimol/B2: 4.00516	Sterimol/B3: 4.05273
Sterimol/B4: 10.7301	Sterimol/L: 17.8959

Surface and Volume Properties
Accessible surface: 727.388	Positive charged surface: 444.295	Negative charged surface: 283.093	Volume: 406.25
Hydrophobic surface: 585.78	Hydrophilic surface: 141.608

Pharmacophoric Properties
Hydrogen bond donors: 1	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.