MMsINC Database Search


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MMsINC code: MMs02045601

Type: Neutral
Formula: C₂₀H₂₂N₂O₄S₂

SMILES:

s1c(nc(C)c1CCNS(=O)(=O)c1cc(OC)c(OC)cc1)-c1ccccc1

InChI:

InChI=1/C20H22N2O4S2/c1-14-19(27-20(22-14)15-7-5-4-6-8-15)11-12-21-28(23,24)16-9-10-17(25-2)18(13-16)26-3/h4-10,13,21H,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8553 kcal/mol

Physical Properties
Molecular Weight: 418.538 g/mol	logS: -5.17459	SlogP: 3.65669	Reactive groups: 0

Topological Properties
Globularity: 0.111543	Sterimol/B1: 2.31134	Sterimol/B2: 4.24574	Sterimol/B3: 4.7378
Sterimol/B4: 9.07927	Sterimol/L: 17.5664

Surface and Volume Properties
Accessible surface: 694.72	Positive charged surface: 435.956	Negative charged surface: 258.764	Volume: 380.625
Hydrophobic surface: 578.038	Hydrophilic surface: 116.682

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.