MMsINC Database Search


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MMsINC code: MMs00444707

Type: Neutral
Formula: C₂₀H₂₀N₂O₄S₂

SMILES:

s1cc(S(=O)(=O)N(CCc2ccccc2)C)cc1C(=O)Nc1cc(O)ccc1

InChI:

InChI=1/C20H20N2O4S2/c1-22(11-10-15-6-3-2-4-7-15)28(25,26)18-13-19(27-14-18)20(24)21-16-8-5-9-17(23)12-16/h2-9,12-14,23H,10-11H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3638 kcal/mol

Physical Properties
Molecular Weight: 416.522 g/mol	logS: -4.54252	SlogP: 3.56917	Reactive groups: 0

Topological Properties
Globularity: 0.0460758	Sterimol/B1: 2.28534	Sterimol/B2: 3.06085	Sterimol/B3: 5.14005
Sterimol/B4: 9.36751	Sterimol/L: 17.7795

Surface and Volume Properties
Accessible surface: 674.154	Positive charged surface: 358.566	Negative charged surface: 315.588	Volume: 371.625
Hydrophobic surface: 533.362	Hydrophilic surface: 140.792

Pharmacophoric Properties
Hydrogen bond donors: 2	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.