MMsINC Database Search


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MMsINC code: MMs01721709

Type: Neutral
Formula: C₂₁H₂₃NO₅S

SMILES:

s1c(ccc1CC(=O)N1CCOCC1)C(=O)COC(=O)c1cccc(C)c1C

InChI:

InChI=1/C21H23NO5S/c1-14-4-3-5-17(15(14)2)21(25)27-13-18(23)19-7-6-16(28-19)12-20(24)22-8-10-26-11-9-22/h3-7H,8-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.842 kcal/mol

Physical Properties
Molecular Weight: 401.483 g/mol	logS: -5.16638	SlogP: 2.80591	Reactive groups: 0

Topological Properties
Globularity: 0.0257437	Sterimol/B1: 2.63509	Sterimol/B2: 3.46043	Sterimol/B3: 3.8239
Sterimol/B4: 7.37717	Sterimol/L: 20.7583

Surface and Volume Properties
Accessible surface: 685.742	Positive charged surface: 446.82	Negative charged surface: 238.922	Volume: 372.375
Hydrophobic surface: 582.965	Hydrophilic surface: 102.777

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.