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MMsINC code: MMs01134747

Type: Neutral
Formula: C₁₉H₃₀N₂O₅S

SMILES:

S(Oc1ccc(cc1)CN(CCOC)C(=O)NC1CCCCC1)(=O)(=O)CC

InChI:

InChI=1/C19H30N2O5S/c1-3-27(23,24)26-18-11-9-16(10-12-18)15-21(13-14-25-2)19(22)20-17-7-5-4-6-8-17/h9-12,17H,3-8,13-15H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5532 kcal/mol

Physical Properties
Molecular Weight: 398.524 g/mol	logS: -3.4807	SlogP: 3.1722	Reactive groups: 1

Topological Properties
Globularity: 0.0545035	Sterimol/B1: 3.2535	Sterimol/B2: 3.94804	Sterimol/B3: 4.90367
Sterimol/B4: 6.07981	Sterimol/L: 18.8154

Surface and Volume Properties
Accessible surface: 670.145	Positive charged surface: 484.041	Negative charged surface: 186.104	Volume: 378.5
Hydrophobic surface: 547.028	Hydrophilic surface: 123.117

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.