MMsINC Database Search


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MMsINC code: MMs00904872

Type: Neutral
Formula: C₂₁H₂₆N₂O₅S

SMILES:

S(=O)(=O)(Nc1cc(ccc1N1CCCCCC1)C(OC)=O)c1ccc(OC)cc1

InChI:

InChI=1/C21H26N2O5S/c1-27-17-8-10-18(11-9-17)29(25,26)22-19-15-16(21(24)28-2)7-12-20(19)23-13-5-3-4-6-14-23/h7-12,15,22H,3-6,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.345 kcal/mol

Physical Properties
Molecular Weight: 418.514 g/mol	logS: -4.36216	SlogP: 3.663	Reactive groups: 0

Topological Properties
Globularity: 0.200432	Sterimol/B1: 2.20633	Sterimol/B2: 2.358	Sterimol/B3: 7.3239
Sterimol/B4: 10.5146	Sterimol/L: 14.596

Surface and Volume Properties
Accessible surface: 644.935	Positive charged surface: 448.837	Negative charged surface: 196.097	Volume: 383.25
Hydrophobic surface: 521.184	Hydrophilic surface: 123.751

Pharmacophoric Properties
Hydrogen bond donors: 1	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.