MMsINC Database Search


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MMsINC code: MMs03519164

Type: Neutral
Formula: C₂₃H₂₅N₃O₄S

SMILES:

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

InChI:

InChI=1/C23H25N3O4S/c1-3-30-21-11-13-22(14-12-21)31(28,29)26(20-9-7-18(2)8-10-20)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)=96.8008 kcal/mol

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

Topological Properties
Globularity: 0.0880034	Sterimol/B1: 2.55628	Sterimol/B2: 2.92809	Sterimol/B3: 5.58343
Sterimol/B4: 12.1746	Sterimol/L: 18.7627

Surface and Volume Properties
Accessible surface: 751.721	Positive charged surface: 472.561	Negative charged surface: 279.16	Volume: 412.75
Hydrophobic surface: 616.679	Hydrophilic surface: 135.042

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.