MMsINC Database Search


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MMsINC code: MMs00444853

Type: Neutral
Formula: C₂₀H₂₀N₂O₄S₂

SMILES:

s1cc(S(=O)(=O)N(C)c2ccc(OC)cc2)cc1C(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C20H20N2O4S2/c1-14-5-4-6-15(11-14)21-20(23)19-12-18(13-27-19)28(24,25)22(2)16-7-9-17(26-3)10-8-16/h4-13H,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7992 kcal/mol

Physical Properties
Molecular Weight: 416.522 g/mol	logS: -5.42326	SlogP: 4.14252	Reactive groups: 0

Topological Properties
Globularity: 0.051358	Sterimol/B1: 2.46179	Sterimol/B2: 5.50536	Sterimol/B3: 5.68795
Sterimol/B4: 6.82949	Sterimol/L: 18.182

Surface and Volume Properties
Accessible surface: 669.843	Positive charged surface: 373.818	Negative charged surface: 296.025	Volume: 370.625
Hydrophobic surface: 563.494	Hydrophilic surface: 106.349

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.