MMsINC Database Search


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MMsINC code: MMs03486214

Type: Neutral
Formula: C₂₀H₁₉NO₄S₂

SMILES:

S1\C(=C/c2c3c(ccc2)cccc3)\C(=O)N(C(C(OCCOC)=O)C)C1=S

InChI:

InChI=1/C20H19NO4S2/c1-13(19(23)25-11-10-24-2)21-18(22)17(27-20(21)26)12-15-8-5-7-14-6-3-4-9-16(14)15/h3-9,12-13H,10-11H2,1-2H3/b17-12+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.858 kcal/mol

Physical Properties
Molecular Weight: 401.507 g/mol	logS: -6.99385	SlogP: 3.6191	Reactive groups: 0

Topological Properties
Globularity: 0.0498057	Sterimol/B1: 2.18254	Sterimol/B2: 4.40911	Sterimol/B3: 5.24867
Sterimol/B4: 6.89886	Sterimol/L: 18.8714

Surface and Volume Properties
Accessible surface: 668.208	Positive charged surface: 383.665	Negative charged surface: 272.064	Volume: 364
Hydrophobic surface: 505.617	Hydrophilic surface: 162.591

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.