MMsINC Database Search


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MMsINC code: MMs02779301

Type: Neutral
Formula: C₁₈H₂₁NO₅S

SMILES:

S(=O)(=O)(NCCc1ccccc1)c1ccc(OCC(OCC)=O)cc1

InChI:

InChI=1/C18H21NO5S/c1-2-23-18(20)14-24-16-8-10-17(11-9-16)25(21,22)19-13-12-15-6-4-3-5-7-15/h3-11,19H,2,12-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8372 kcal/mol

Physical Properties
Molecular Weight: 363.434 g/mol	logS: -3.83799	SlogP: 2.14947	Reactive groups: 1

Topological Properties
Globularity: 0.0504838	Sterimol/B1: 3.53114	Sterimol/B2: 4.01462	Sterimol/B3: 4.11879
Sterimol/B4: 8.75209	Sterimol/L: 17.935

Surface and Volume Properties
Accessible surface: 662.416	Positive charged surface: 390.657	Negative charged surface: 271.759	Volume: 335.5
Hydrophobic surface: 502.155	Hydrophilic surface: 160.261

Pharmacophoric Properties
Hydrogen bond donors: 1	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.