MMsINC Database Search


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MMsINC code: MMs01948827

Type: Neutral
Formula: C₂₀H₂₃NO₅S

SMILES:

S(=O)(=O)(N1CCc2c(cc(OC)c(OC)c2)C1C)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C20H23NO5S/c1-13-18-12-20(26-4)19(25-3)11-16(18)9-10-21(13)27(23,24)17-7-5-15(6-8-17)14(2)22/h5-8,11-13H,9-10H2,1-4H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0628 kcal/mol

Physical Properties
Molecular Weight: 389.472 g/mol	logS: -3.99045	SlogP: 3.30987	Reactive groups: 0

Topological Properties
Globularity: 0.322564	Sterimol/B1: 2.62177	Sterimol/B2: 4.08113	Sterimol/B3: 5.5358
Sterimol/B4: 8.55258	Sterimol/L: 13.7071

Surface and Volume Properties
Accessible surface: 621.352	Positive charged surface: 411.984	Negative charged surface: 209.368	Volume: 359.375
Hydrophobic surface: 490.556	Hydrophilic surface: 130.796

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.