MMsINC Database Search


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MMsINC code: MMs01509458

Type: Neutral
Formula: C₂₀H₂₁NO₅S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(Oc1ccc(cc1)C(=O)C)=O

InChI:

InChI=1/C20H21NO5S/c1-15(22)16-5-9-18(10-6-16)26-20(23)17-7-11-19(12-8-17)27(24,25)21-13-3-2-4-14-21/h5-12H,2-4,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2288 kcal/mol

Physical Properties
Molecular Weight: 387.456 g/mol	logS: -4.47892	SlogP: 3.283	Reactive groups: 0

Topological Properties
Globularity: 0.0404215	Sterimol/B1: 2.53818	Sterimol/B2: 3.20057	Sterimol/B3: 4.69402
Sterimol/B4: 5.734	Sterimol/L: 20.8743

Surface and Volume Properties
Accessible surface: 645.023	Positive charged surface: 378.898	Negative charged surface: 266.125	Volume: 353.75
Hydrophobic surface: 518.739	Hydrophilic surface: 126.284

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.