MMsINC Database Search


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MMsINC code: MMs02233284

Type: Neutral
Formula: C₂₀H₂₃NO₅S

SMILES:

S(OC1CCN(CC1)C(OCc1ccccc1)=O)(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C20H23NO5S/c1-16-7-9-19(10-8-16)27(23,24)26-18-11-13-21(14-12-18)20(22)25-15-17-5-3-2-4-6-17/h2-10,18H,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8761 kcal/mol

Physical Properties
Molecular Weight: 389.472 g/mol	logS: -4.71773	SlogP: 3.76792	Reactive groups: 0

Topological Properties
Globularity: 0.0854723	Sterimol/B1: 1.969	Sterimol/B2: 3.21348	Sterimol/B3: 4.11101
Sterimol/B4: 10.1903	Sterimol/L: 15.1657

Surface and Volume Properties
Accessible surface: 657.124	Positive charged surface: 387.722	Negative charged surface: 269.402	Volume: 360.375
Hydrophobic surface: 544.751	Hydrophilic surface: 112.373

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.