MMsINC Database Search


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MMsINC code: MMs01509294

Type: Neutral
Formula: C₂₄H₂₃NO₅S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(Oc1ccc(cc1)C(=O)c1ccccc1)=O

InChI:

InChI=1/C24H23NO5S/c1-3-25(4-2)31(28,29)22-16-12-20(13-17-22)24(27)30-21-14-10-19(11-15-21)23(26)18-8-6-5-7-9-18/h5-17H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.445 kcal/mol

Physical Properties
Molecular Weight: 437.516 g/mol	logS: -6.13973	SlogP: 4.1673	Reactive groups: 0

Topological Properties
Globularity: 0.026039	Sterimol/B1: 2.53796	Sterimol/B2: 3.05988	Sterimol/B3: 4.73057
Sterimol/B4: 6.72495	Sterimol/L: 22.3568

Surface and Volume Properties
Accessible surface: 709.944	Positive charged surface: 386.568	Negative charged surface: 323.376	Volume: 406.875
Hydrophobic surface: 551.458	Hydrophilic surface: 158.486

Pharmacophoric Properties
Hydrogen bond donors: 0	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.