MMsINC Database Search


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MMsINC code: MMs01511820

Type: Neutral
Formula: C₂₄H₂₃NO₅S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(Oc1ccc(Oc2ccccc2)cc1)=O

InChI:

InChI=1/C24H23NO5S/c26-24(30-22-14-12-21(13-15-22)29-20-9-3-1-4-10-20)19-8-7-11-23(18-19)31(27,28)25-16-5-2-6-17-25/h1,3-4,7-15,18H,2,5-6,16-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3107 kcal/mol

Physical Properties
Molecular Weight: 437.516 g/mol	logS: -5.94936	SlogP: 4.8727	Reactive groups: 0

Topological Properties
Globularity: 0.0437668	Sterimol/B1: 2.55372	Sterimol/B2: 2.96949	Sterimol/B3: 5.40655
Sterimol/B4: 8.6669	Sterimol/L: 20.8506

Surface and Volume Properties
Accessible surface: 721.223	Positive charged surface: 420.296	Negative charged surface: 300.926	Volume: 404.5
Hydrophobic surface: 638.271	Hydrophilic surface: 82.952

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.