MMsINC Database Search


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MMsINC code: MMs00183364

Type: Neutral
Formula: C₂₀H₂₃NO₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1C)C(Oc1cc(C)c(cc1)C)=O

InChI:

InChI=1/C20H23NO5S/c1-14-5-7-18(12-16(14)3)26-20(22)17-6-4-15(2)19(13-17)27(23,24)21-8-10-25-11-9-21/h4-7,12-13H,8-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.098 kcal/mol

Physical Properties
Molecular Weight: 389.472 g/mol	logS: -4.81229	SlogP: 2.85196	Reactive groups: 0

Topological Properties
Globularity: 0.0363566	Sterimol/B1: 2.96401	Sterimol/B2: 3.51537	Sterimol/B3: 4.18458
Sterimol/B4: 6.54872	Sterimol/L: 19.0079

Surface and Volume Properties
Accessible surface: 637.785	Positive charged surface: 397.038	Negative charged surface: 240.746	Volume: 356.75
Hydrophobic surface: 541.814	Hydrophilic surface: 95.971

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.