MMsINC Database Search


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MMsINC code: MMs00888855

Type: Neutral
Formula: C₂₀H₂₀N₂O₂S

SMILES:

S(=O)(=O)(NCC(Nc1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H20N2O2S/c23-25(24,19-14-8-3-9-15-19)21-16-20(17-10-4-1-5-11-17)22-18-12-6-2-7-13-18/h1-15,20-22H,16H2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7604 kcal/mol

Physical Properties
Molecular Weight: 352.458 g/mol	logS: -4.58156	SlogP: 3.9138	Reactive groups: 0

Topological Properties
Globularity: 0.130586	Sterimol/B1: 2.5039	Sterimol/B2: 4.17251	Sterimol/B3: 4.24668
Sterimol/B4: 9.15907	Sterimol/L: 15.8763

Surface and Volume Properties
Accessible surface: 619.347	Positive charged surface: 321.396	Negative charged surface: 297.951	Volume: 339
Hydrophobic surface: 536.285	Hydrophilic surface: 83.062

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.