MMsINC Database Search


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MMsINC code: MMs01434820

Type: Neutral
Formula: C₂₆H₂₅NO₆S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1C)C(OCC1=CC(Oc2c1c1c(cc2)cccc1)=O
)=O

InChI:

InChI=1/C26H25NO6S/c1-4-27(5-2)34(30,31)23-14-19(11-10-17(23)3)26(29)32-16-20-15-24(28)33-22-13-12-18-8-6-7-9-21(18)25(20)22/h6-15H,4-5,16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.697 kcal/mol

Physical Properties
Molecular Weight: 479.553 g/mol	logS: -7.56299	SlogP: 4.33812	Reactive groups: 0

Topological Properties
Globularity: 0.046598	Sterimol/B1: 2.53415	Sterimol/B2: 4.25316	Sterimol/B3: 5.90727
Sterimol/B4: 8.0112	Sterimol/L: 17.8967

Surface and Volume Properties
Accessible surface: 733.198	Positive charged surface: 397.91	Negative charged surface: 325.53	Volume: 437.25
Hydrophobic surface: 547.176	Hydrophilic surface: 186.022

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.