MMsINC Database Search


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MMsINC code: MMs00877877

Type: Neutral
Formula: C₁₇H₂₁NO₅S

SMILES:

S(=O)(=O)(NCCc1ccc(OC)cc1)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C17H21NO5S/c1-21-14-6-4-13(5-7-14)10-11-18-24(19,20)15-8-9-16(22-2)17(12-15)23-3/h4-9,12,18H,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0545 kcal/mol

Physical Properties
Molecular Weight: 351.423 g/mol	logS: -3.20337	SlogP: 2.23337	Reactive groups: 0

Topological Properties
Globularity: 0.13767	Sterimol/B1: 2.13217	Sterimol/B2: 3.27504	Sterimol/B3: 5.45117
Sterimol/B4: 8.29384	Sterimol/L: 16.2155

Surface and Volume Properties
Accessible surface: 617.124	Positive charged surface: 428.135	Negative charged surface: 188.989	Volume: 325.75
Hydrophobic surface: 508.128	Hydrophilic surface: 108.996

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.