MMsINC Database Search


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MMsINC code: MMs01647933

Type: Neutral
Formula: C₁₉H₃₀N₂O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(=O)NCCCOCCCC)c(cc1)C

InChI:

InChI=1/C19H30N2O5S/c1-3-4-11-25-12-5-8-20-19(22)18-15-17(7-6-16(18)2)27(23,24)21-9-13-26-14-10-21/h6-7,15H,3-5,8-14H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5339 kcal/mol

Physical Properties
Molecular Weight: 398.524 g/mol	logS: -3.59858	SlogP: 1.95252	Reactive groups: 0

Topological Properties
Globularity: 0.0259428	Sterimol/B1: 3.15347	Sterimol/B2: 3.84446	Sterimol/B3: 3.94955
Sterimol/B4: 8.91977	Sterimol/L: 20.2998

Surface and Volume Properties
Accessible surface: 721.181	Positive charged surface: 533.316	Negative charged surface: 187.865	Volume: 383.125
Hydrophobic surface: 593.603	Hydrophilic surface: 127.578

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.