MMsINC Database Search


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MMsINC code: MMs01507091

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₆S

SMILES:

Clc1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2cc3OCCOc3cc2)CC1

InChI:

InChI=1/C20H21ClN2O6S/c21-16-3-1-2-4-17(16)29-14-20(24)22-7-9-23(10-8-22)30(25,26)15-5-6-18-19(13-15)28-12-11-27-18/h1-6,13H,7-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.515 kcal/mol

Physical Properties
Molecular Weight: 452.915 g/mol	logS: -4.34247	SlogP: 2.0231	Reactive groups: 0

Topological Properties
Globularity: 0.079818	Sterimol/B1: 2.30136	Sterimol/B2: 3.88013	Sterimol/B3: 5.96962
Sterimol/B4: 6.96481	Sterimol/L: 19.9869

Surface and Volume Properties
Accessible surface: 690.738	Positive charged surface: 417.403	Negative charged surface: 273.335	Volume: 384.875
Hydrophobic surface: 581.964	Hydrophilic surface: 108.774

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.