MMsINC Database Search


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MMsINC code: MMs01970014

Type: Neutral
Formula: C₂₁H₂₃NO₅S

SMILES:

S(CCC(NC(=O)COc1ccc-2c(OC(=O)c3c-2cccc3)c1C)CO)C

InChI:

InChI=1/C21H23NO5S/c1-13-18(26-12-19(24)22-14(11-23)9-10-28-2)8-7-16-15-5-3-4-6-17(15)21(25)27-20(13)16/h3-8,14,23H,9-12H2,1-2H3,(H,22,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.205 kcal/mol

Physical Properties
Molecular Weight: 401.483 g/mol	logS: -6.06609	SlogP: 2.80362	Reactive groups: 0

Topological Properties
Globularity: 0.0585671	Sterimol/B1: 2.28972	Sterimol/B2: 2.41261	Sterimol/B3: 6.35369
Sterimol/B4: 8.2003	Sterimol/L: 19.6857

Surface and Volume Properties
Accessible surface: 690.898	Positive charged surface: 418.099	Negative charged surface: 262.817	Volume: 375.75
Hydrophobic surface: 512.544	Hydrophilic surface: 178.354

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.