MMsINC Database Search


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MMsINC code: MMs01687885

Type: Neutral
Formula: C₂₂H₂₇NO₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(OCCOc1cc(ccc1)C)=O)c1ccc(cc1)C

InChI:

InChI=1/C22H27NO5S/c1-17-6-8-21(9-7-17)29(25,26)23-12-10-19(11-13-23)22(24)28-15-14-27-20-5-3-4-18(2)16-20/h3-9,16,19H,10-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1686 kcal/mol

Physical Properties
Molecular Weight: 417.526 g/mol	logS: -4.80803	SlogP: 3.32634	Reactive groups: 0

Topological Properties
Globularity: 0.111007	Sterimol/B1: 2.131	Sterimol/B2: 2.46075	Sterimol/B3: 7.18953
Sterimol/B4: 8.70527	Sterimol/L: 17.6422

Surface and Volume Properties
Accessible surface: 721.99	Positive charged surface: 456.101	Negative charged surface: 265.889	Volume: 395.625
Hydrophobic surface: 629.13	Hydrophilic surface: 92.86

Pharmacophoric Properties
Hydrogen bond donors: 0	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.