MMsINC Database Search


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MMsINC code: MMs00205436

Type: Neutral
Formula: C₂₃H₂₅N₃O₄S

SMILES:

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

InChI:

InChI=1/C23H25N3O4S/c1-3-30-21-11-9-20(10-12-21)26(31(28,29)22-13-7-18(2)8-14-22)17-23(27)25-16-19-6-4-5-15-24-19/h4-15H,3,16-17H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1573 kcal/mol

Physical Properties
Molecular Weight: 439.536 g/mol	logS: -4.80906	SlogP: 3.56682	Reactive groups: 0

Topological Properties
Globularity: 0.0761847	Sterimol/B1: 2.22372	Sterimol/B2: 3.4868	Sterimol/B3: 4.85591
Sterimol/B4: 13.9274	Sterimol/L: 17.2647

Surface and Volume Properties
Accessible surface: 745.432	Positive charged surface: 469.615	Negative charged surface: 275.817	Volume: 414.625
Hydrophobic surface: 611.247	Hydrophilic surface: 134.185

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.