MMsINC Database Search


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MMsINC code: MMs00217228

Type: Neutral
Formula: C₂₂H₂₀N₂O₃S₂

SMILES:

s1cccc1CN(S(=O)(=O)c1ccccc1)CC1=Cc2c(NC1=O)cc(cc2)C

InChI:

InChI=1/C22H20N2O3S2/c1-16-9-10-17-13-18(22(25)23-21(17)12-16)14-24(15-19-6-5-11-28-19)29(26,27)20-7-3-2-4-8-20/h2-13H,14-15H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4675 kcal/mol

Physical Properties
Molecular Weight: 424.545 g/mol	logS: -5.98117	SlogP: 4.54952	Reactive groups: 0

Topological Properties
Globularity: 0.101255	Sterimol/B1: 3.29757	Sterimol/B2: 3.38044	Sterimol/B3: 4.84424
Sterimol/B4: 7.06126	Sterimol/L: 17.2264

Surface and Volume Properties
Accessible surface: 617.605	Positive charged surface: 318.133	Negative charged surface: 299.472	Volume: 382.25
Hydrophobic surface: 508.582	Hydrophilic surface: 109.023

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.