MMsINC Database Search


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MMsINC code: MMs02719698

Type: Neutral
Formula: C₂₄H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)(C(=O)Nc1ccc(O)cc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H24N2O4S/c27-21-13-11-20(12-14-21)25-23(28)24(19-7-3-1-4-8-19)15-17-26(18-16-24)31(29,30)22-9-5-2-6-10-22/h1-14,27H,15-18H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.42 kcal/mol

Physical Properties
Molecular Weight: 436.532 g/mol	logS: -5.06379	SlogP: 3.7534	Reactive groups: 0

Topological Properties
Globularity: 0.141329	Sterimol/B1: 2.55727	Sterimol/B2: 3.69963	Sterimol/B3: 4.13676
Sterimol/B4: 10.3396	Sterimol/L: 17.9912

Surface and Volume Properties
Accessible surface: 671.707	Positive charged surface: 373.968	Negative charged surface: 297.739	Volume: 402
Hydrophobic surface: 547.578	Hydrophilic surface: 124.129

Pharmacophoric Properties
Hydrogen bond donors: 2	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.