MMsINC Database Search


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MMsINC code: MMs01413121

Type: Neutral
Formula: C₂₀H₂₃NO₇S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(OCCOc1ccc(OC)cc1)=O

InChI:

InChI=1/C20H23NO7S/c1-25-17-5-7-18(8-6-17)27-13-14-28-20(22)16-3-2-4-19(15-16)29(23,24)21-9-11-26-12-10-21/h2-8,15H,9-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2405 kcal/mol

Physical Properties
Molecular Weight: 421.47 g/mol	logS: -3.86675	SlogP: 1.9519	Reactive groups: 0

Topological Properties
Globularity: 0.0347325	Sterimol/B1: 2.38762	Sterimol/B2: 4.14975	Sterimol/B3: 4.96143
Sterimol/B4: 5.38078	Sterimol/L: 22.1173

Surface and Volume Properties
Accessible surface: 709.312	Positive charged surface: 483.844	Negative charged surface: 225.468	Volume: 376.75
Hydrophobic surface: 588.12	Hydrophilic surface: 121.192

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.