MMsINC Database Search


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MMsINC code: MMs02602903

Type: Neutral
Formula: C₂₁H₂₄N₂O₄S

SMILES:

S(CC(=O)Nc1cc(ccc1)C(OCCC)=O)CC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C21H24N2O4S/c1-3-11-27-21(26)16-5-4-6-18(12-16)23-20(25)14-28-13-19(24)22-17-9-7-15(2)8-10-17/h4-10,12H,3,11,13-14H2,1-2H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.298 kcal/mol

Physical Properties
Molecular Weight: 400.499 g/mol	logS: -5.95991	SlogP: 3.87222	Reactive groups: 0

Topological Properties
Globularity: 0.0173138	Sterimol/B1: 2.1655	Sterimol/B2: 3.09863	Sterimol/B3: 3.80636
Sterimol/B4: 9.90641	Sterimol/L: 23.2176

Surface and Volume Properties
Accessible surface: 744.955	Positive charged surface: 474.668	Negative charged surface: 270.287	Volume: 383
Hydrophobic surface: 565.222	Hydrophilic surface: 179.733

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.