MMsINC Database Search


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MMsINC code: MMs00444674

Type: Neutral
Formula: C₂₀H₂₀N₂O₃S₂

SMILES:

s1cc(S(=O)(=O)N(Cc2ccccc2)C)cc1C(=O)NCc1ccccc1

InChI:

InChI=1/C20H20N2O3S2/c1-22(14-17-10-6-3-7-11-17)27(24,25)18-12-19(26-15-18)20(23)21-13-16-8-4-2-5-9-16/h2-12,15H,13-14H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0843 kcal/mol

Physical Properties
Molecular Weight: 400.523 g/mol	logS: -4.78704	SlogP: 4.0316	Reactive groups: 0

Topological Properties
Globularity: 0.0496593	Sterimol/B1: 2.02286	Sterimol/B2: 3.75132	Sterimol/B3: 4.45269
Sterimol/B4: 6.68187	Sterimol/L: 20.9407

Surface and Volume Properties
Accessible surface: 664.058	Positive charged surface: 355.338	Negative charged surface: 308.719	Volume: 364.25
Hydrophobic surface: 561.053	Hydrophilic surface: 103.005

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.