MMsINC Database Search


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MMsINC code: MMs01475531

Type: Neutral
Formula: C₂₀H₂₃NO₅S

SMILES:

s1c2CCCCc2cc1C(OCC(=O)NCc1cc(OC)c(OC)cc1)=O

InChI:

InChI=1/C20H23NO5S/c1-24-15-8-7-13(9-16(15)25-2)11-21-19(22)12-26-20(23)18-10-14-5-3-4-6-17(14)27-18/h7-10H,3-6,11-12H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8249 kcal/mol

Physical Properties
Molecular Weight: 389.472 g/mol	logS: -4.70332	SlogP: 3.38364	Reactive groups: 0

Topological Properties
Globularity: 0.0358382	Sterimol/B1: 2.14765	Sterimol/B2: 3.29236	Sterimol/B3: 4.62059
Sterimol/B4: 7.29549	Sterimol/L: 22.5236

Surface and Volume Properties
Accessible surface: 698.247	Positive charged surface: 505.031	Negative charged surface: 193.216	Volume: 361.75
Hydrophobic surface: 582.484	Hydrophilic surface: 115.763

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.