MMsINC Database Search


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MMsINC code: MMs01070768

Type: Neutral
Formula: C₂₀H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(C)c1ccccc1CC)c1cc(ccc1C)-c1onc(c1)C

InChI:

InChI=1/C20H22N2O3S/c1-5-16-8-6-7-9-18(16)22(4)26(23,24)20-13-17(11-10-14(20)2)19-12-15(3)21-25-19/h6-13H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7831 kcal/mol

Physical Properties
Molecular Weight: 370.473 g/mol	logS: -5.31338	SlogP: 4.34591	Reactive groups: 0

Topological Properties
Globularity: 0.137801	Sterimol/B1: 2.61172	Sterimol/B2: 3.66525	Sterimol/B3: 6.22797
Sterimol/B4: 7.31073	Sterimol/L: 15.8282

Surface and Volume Properties
Accessible surface: 610.149	Positive charged surface: 340.837	Negative charged surface: 269.312	Volume: 351.5
Hydrophobic surface: 524.725	Hydrophilic surface: 85.424

Pharmacophoric Properties
Hydrogen bond donors: 0	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.