MMsINC Database Search


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MMsINC code: MMs01382911

Type: Neutral
Formula: C₂₂H₂₀N₂O₄S

SMILES:

S(=O)(=O)(Nc1cc2c3c(n(c2cc1)CC)cccc3)c1ccccc1C(OC)=O

InChI:

InChI=1/C22H20N2O4S/c1-3-24-19-10-6-4-8-16(19)18-14-15(12-13-20(18)24)23-29(26,27)21-11-7-5-9-17(21)22(25)28-2/h4-14,23H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3435 kcal/mol

Physical Properties
Molecular Weight: 408.478 g/mol	logS: -5.78625	SlogP: 4.6682	Reactive groups: 0

Topological Properties
Globularity: 0.175326	Sterimol/B1: 2.69865	Sterimol/B2: 4.57027	Sterimol/B3: 4.9123
Sterimol/B4: 8.36707	Sterimol/L: 14.3988

Surface and Volume Properties
Accessible surface: 643.314	Positive charged surface: 378.553	Negative charged surface: 253.823	Volume: 371.75
Hydrophobic surface: 537.943	Hydrophilic surface: 105.371

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.