MMsINC Database Search


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MMsINC code: MMs01167930

Type: Neutral
Formula: C₁₉H₂₈N₂O₅S

SMILES:

S1CC(N(C1)C(=O)c1cc(OC)c(OC)c(OC)c1)C(=O)NCCCCC

InChI:

InChI=1/C19H28N2O5S/c1-5-6-7-8-20-18(22)14-11-27-12-21(14)19(23)13-9-15(24-2)17(26-4)16(10-13)25-3/h9-10,14H,5-8,11-12H2,1-4H3,(H,20,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.611 kcal/mol

Physical Properties
Molecular Weight: 396.508 g/mol	logS: -4.15437	SlogP: 2.5339	Reactive groups: 0

Topological Properties
Globularity: 0.0250714	Sterimol/B1: 3.12623	Sterimol/B2: 3.12975	Sterimol/B3: 5.16332
Sterimol/B4: 8.08174	Sterimol/L: 20.0889

Surface and Volume Properties
Accessible surface: 695.329	Positive charged surface: 542.314	Negative charged surface: 153.015	Volume: 375.625
Hydrophobic surface: 547.373	Hydrophilic surface: 147.956

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.