MMsINC Database Search


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MMsINC code: MMs01637767

Type: Neutral
Formula: C₂₀H₂₃NO₅S

SMILES:

s1c(C)c(cc1C)C(=O)CCC(OCC(=O)Nc1ccc(OCC)cc1)=O

InChI:

InChI=1/C20H23NO5S/c1-4-25-16-7-5-15(6-8-16)21-19(23)12-26-20(24)10-9-18(22)17-11-13(2)27-14(17)3/h5-8,11H,4,9-10,12H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5009 kcal/mol

Physical Properties
Molecular Weight: 389.472 g/mol	logS: -4.51635	SlogP: 3.90844	Reactive groups: 1

Topological Properties
Globularity: 0.00881223	Sterimol/B1: 2.72814	Sterimol/B2: 3.08471	Sterimol/B3: 4.03581
Sterimol/B4: 5.41574	Sterimol/L: 24.347

Surface and Volume Properties
Accessible surface: 720.169	Positive charged surface: 444.57	Negative charged surface: 275.6	Volume: 368.125
Hydrophobic surface: 578.161	Hydrophilic surface: 142.008

Pharmacophoric Properties
Hydrogen bond donors: 1	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.