MMsINC Database Search


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MMsINC code: MMs01462401

Type: Neutral
Formula: C₂₄H₂₉NO₅S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1OC)\C=C\C(Oc1c(C)c(ccc1C)C)=O

InChI:

InChI=1/C24H29NO5S/c1-17-8-9-18(2)24(19(17)3)30-23(26)13-11-20-10-12-21(29-4)22(16-20)31(27,28)25-14-6-5-7-15-25/h8-13,16H,5-7,14-15H2,1-4H3/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7461 kcal/mol

Physical Properties
Molecular Weight: 443.564 g/mol	logS: -5.51771	SlogP: 4.41386	Reactive groups: 0

Topological Properties
Globularity: 0.0530108	Sterimol/B1: 2.8562	Sterimol/B2: 3.16907	Sterimol/B3: 5.44249
Sterimol/B4: 8.00012	Sterimol/L: 20.3267

Surface and Volume Properties
Accessible surface: 734.802	Positive charged surface: 466.502	Negative charged surface: 268.299	Volume: 424.25
Hydrophobic surface: 657.639	Hydrophilic surface: 77.163

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.