MMsINC Database Search


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MMsINC code: MMs01455266

Type: Neutral
Formula: C₂₁H₂₄N₂O₆S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(NC(=O)COC(=O)c2cccc(C)c2O)cc1

InChI:

InChI=1/C21H24N2O6S/c1-15-6-5-7-18(20(15)25)21(26)29-14-19(24)22-16-8-10-17(11-9-16)30(27,28)23-12-3-2-4-13-23/h5-11,25H,2-4,12-14H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1263 kcal/mol

Physical Properties
Molecular Weight: 432.497 g/mol	logS: -4.22927	SlogP: 2.67072	Reactive groups: 0

Topological Properties
Globularity: 0.0211332	Sterimol/B1: 3.21462	Sterimol/B2: 4.43567	Sterimol/B3: 4.74308
Sterimol/B4: 4.91477	Sterimol/L: 22.8899

Surface and Volume Properties
Accessible surface: 714.352	Positive charged surface: 455.623	Negative charged surface: 258.728	Volume: 388.375
Hydrophobic surface: 547.424	Hydrophilic surface: 166.928

Pharmacophoric Properties
Hydrogen bond donors: 2	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.