MMsINC Database Search


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MMsINC code: MMs01985899

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)=133.797 kcal/mol

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

Topological Properties
Globularity: 0.0441697	Sterimol/B1: 2.11866	Sterimol/B2: 4.54785	Sterimol/B3: 5.22078
Sterimol/B4: 5.75536	Sterimol/L: 20.4553

Surface and Volume Properties
Accessible surface: 658.169	Positive charged surface: 375.099	Negative charged surface: 271.975	Volume: 362.625
Hydrophobic surface: 494.389	Hydrophilic surface: 163.78

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.