MMsINC Database Search


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MMsINC code: MMs01269690

Type: Neutral
Formula: C₂₃H₂₅N₃O₅S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(NC(=O)COC(=O)c2cc(nc3c2cccc3)C)cc1

InChI:

InChI=1/C23H25N3O5S/c1-4-26(5-2)32(29,30)18-12-10-17(11-13-18)25-22(27)15-31-23(28)20-14-16(3)24-21-9-7-6-8-19(20)21/h6-14H,4-5,15H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2491 kcal/mol

Physical Properties
Molecular Weight: 455.535 g/mol	logS: -5.23295	SlogP: 3.36922	Reactive groups: 0

Topological Properties
Globularity: 0.0284773	Sterimol/B1: 2.5691	Sterimol/B2: 3.1208	Sterimol/B3: 4.74995
Sterimol/B4: 7.76169	Sterimol/L: 22.0833

Surface and Volume Properties
Accessible surface: 744.054	Positive charged surface: 446.563	Negative charged surface: 291.703	Volume: 420
Hydrophobic surface: 556.76	Hydrophilic surface: 187.294

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.