MMsINC Database Search


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MMsINC code: MMs01570106

Type: Neutral
Formula: C₁₉H₂₇NO₄S

SMILES:

S(C)c1ncccc1C(OCC(OC1CC(CCC1C(C)C)C)=O)=O

InChI:

InChI=1/C19H27NO4S/c1-12(2)14-8-7-13(3)10-16(14)24-17(21)11-23-19(22)15-6-5-9-20-18(15)25-4/h5-6,9,12-14,16H,7-8,10-11H2,1-4H3/t13-,14-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7521 kcal/mol

Physical Properties
Molecular Weight: 365.494 g/mol	logS: -5.46787	SlogP: 3.9643	Reactive groups: 1

Topological Properties
Globularity: 0.104962	Sterimol/B1: 2.45783	Sterimol/B2: 4.56175	Sterimol/B3: 4.73154
Sterimol/B4: 7.82847	Sterimol/L: 16.6396

Surface and Volume Properties
Accessible surface: 633.447	Positive charged surface: 431.535	Negative charged surface: 201.912	Volume: 356.125
Hydrophobic surface: 492.271	Hydrophilic surface: 141.176

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.