MMsINC Database Search


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MMsINC code: MMs01515452

Type: Neutral
Formula: C₂₀H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N\N=C\c1c2c(ccc1OC)cccc2)c1ccc(OCC)cc1

InChI:

InChI=1/C20H20N2O4S/c1-3-26-16-9-11-17(12-10-16)27(23,24)22-21-14-19-18-7-5-4-6-15(18)8-13-20(19)25-2/h4-14,22H,3H2,1-2H3/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.112 kcal/mol

Physical Properties
Molecular Weight: 384.456 g/mol	logS: -5.81849	SlogP: 3.5595	Reactive groups: 0

Topological Properties
Globularity: 0.108402	Sterimol/B1: 2.46497	Sterimol/B2: 2.50828	Sterimol/B3: 5.93609
Sterimol/B4: 8.88237	Sterimol/L: 17.5308

Surface and Volume Properties
Accessible surface: 625.507	Positive charged surface: 368.01	Negative charged surface: 246.916	Volume: 354.25
Hydrophobic surface: 488.354	Hydrophilic surface: 137.153

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.