MMsINC Database Search


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MMsINC code: MMs01324777

Type: Neutral
Formula: C₂₂H₂₅NO₆S

SMILES:

S(=O)(=O)(N1CCCCCC1)c1cc(C(OCC(=O)c2ccccc2)=O)c(OC)cc1

InChI:

InChI=1/C22H25NO6S/c1-28-21-12-11-18(30(26,27)23-13-7-2-3-8-14-23)15-19(21)22(25)29-16-20(24)17-9-5-4-6-10-17/h4-6,9-12,15H,2-3,7-8,13-14,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.913 kcal/mol

Physical Properties
Molecular Weight: 431.509 g/mol	logS: -4.78572	SlogP: 3.2996	Reactive groups: 0

Topological Properties
Globularity: 0.0320517	Sterimol/B1: 2.21111	Sterimol/B2: 2.7238	Sterimol/B3: 4.41923
Sterimol/B4: 11.2531	Sterimol/L: 18.9277

Surface and Volume Properties
Accessible surface: 697.9	Positive charged surface: 448.102	Negative charged surface: 249.798	Volume: 397.625
Hydrophobic surface: 580.788	Hydrophilic surface: 117.112

Pharmacophoric Properties
Hydrogen bond donors: 0	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.