MMsINC Database Search


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MMsINC code: MMs00144921

Type: Neutral
Formula: C₂₃H₂₅N₃O₅S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ncccc1)c1cc(OC)c(OC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C23H25N3O5S/c1-17-7-10-20(11-8-17)32(28,29)26(19-9-12-21(30-2)22(14-19)31-3)16-23(27)25-15-18-6-4-5-13-24-18/h4-14H,15-16H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.865 kcal/mol

Physical Properties
Molecular Weight: 455.535 g/mol	logS: -4.53223	SlogP: 3.18532	Reactive groups: 0

Topological Properties
Globularity: 0.0655086	Sterimol/B1: 2.21389	Sterimol/B2: 2.28148	Sterimol/B3: 5.73928
Sterimol/B4: 12.1635	Sterimol/L: 17.6233

Surface and Volume Properties
Accessible surface: 737.17	Positive charged surface: 485.012	Negative charged surface: 252.158	Volume: 418.375
Hydrophobic surface: 618.08	Hydrophilic surface: 119.09

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.