MMsINC Database Search


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MMsINC code: MMs01502172

Type: Neutral
Formula: C₁₈H₂₃NO₅S

SMILES:

S(=O)(=O)(C)c1ccc(cc1)C(OCC(=O)NCCC=1CCCCC=1)=O

InChI:

InChI=1/C18H23NO5S/c1-25(22,23)16-9-7-15(8-10-16)18(21)24-13-17(20)19-12-11-14-5-3-2-4-6-14/h5,7-10H,2-4,6,11-13H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4175 kcal/mol

Physical Properties
Molecular Weight: 365.45 g/mol	logS: -4.04722	SlogP: 2.2536	Reactive groups: 0

Topological Properties
Globularity: 0.0280646	Sterimol/B1: 2.4997	Sterimol/B2: 2.60135	Sterimol/B3: 4.62585
Sterimol/B4: 6.31368	Sterimol/L: 21.2113

Surface and Volume Properties
Accessible surface: 648.342	Positive charged surface: 408.767	Negative charged surface: 239.574	Volume: 340.25
Hydrophobic surface: 478.265	Hydrophilic surface: 170.077

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.