MMsINC Database Search


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MMsINC code: MMs01396025

Type: Neutral
Formula: C₂₂H₂₅NO₇S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(OCc2cc(ccc2OC)C(=O)C)=O)c(cc1)C

InChI:

InChI=1/C22H25NO7S/c1-15-4-6-19(31(26,27)23-8-10-29-11-9-23)13-20(15)22(25)30-14-18-12-17(16(2)24)5-7-21(18)28-3/h4-7,12-13H,8-11,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.387 kcal/mol

Physical Properties
Molecular Weight: 447.508 g/mol	logS: -4.57612	SlogP: 2.85052	Reactive groups: 0

Topological Properties
Globularity: 0.044329	Sterimol/B1: 2.10118	Sterimol/B2: 3.13882	Sterimol/B3: 4.10932
Sterimol/B4: 11.7234	Sterimol/L: 17.1623

Surface and Volume Properties
Accessible surface: 696.769	Positive charged surface: 468.538	Negative charged surface: 228.232	Volume: 400.5
Hydrophobic surface: 571.211	Hydrophilic surface: 125.558

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.