MMsINC Database Search


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MMsINC code: MMs01514674

Type: Neutral
Formula: C₂₃H₂₃NO₅S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1OC)C(OCc1c2c(ccc1)cccc2)=O

InChI:

InChI=1/C23H23NO5S/c1-28-21-12-11-18(15-22(21)30(26,27)24-13-4-5-14-24)23(25)29-16-19-9-6-8-17-7-2-3-10-20(17)19/h2-3,6-12,15H,4-5,13-14,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4669 kcal/mol

Physical Properties
Molecular Weight: 425.505 g/mol	logS: -5.92871	SlogP: 4.2563	Reactive groups: 0

Topological Properties
Globularity: 0.041187	Sterimol/B1: 2.05713	Sterimol/B2: 3.93489	Sterimol/B3: 4.60572
Sterimol/B4: 7.81217	Sterimol/L: 20.0923

Surface and Volume Properties
Accessible surface: 687.3	Positive charged surface: 412.856	Negative charged surface: 263.623	Volume: 392.75
Hydrophobic surface: 588.459	Hydrophilic surface: 98.841

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.