MMsINC Database Search


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MMsINC code: MMs01642773

Type: Neutral
Formula: C₂₀H₂₀N₂O₂S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C

InChI:

InChI=1/C20H20N2O2S/c1-15-14-20(21-19-7-3-2-6-18(15)19)16-8-10-17(11-9-16)25(23,24)22-12-4-5-13-22/h2-3,6-11,14H,4-5,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5183 kcal/mol

Physical Properties
Molecular Weight: 352.458 g/mol	logS: -5.30846	SlogP: 3.99472	Reactive groups: 0

Topological Properties
Globularity: 0.0639277	Sterimol/B1: 2.27279	Sterimol/B2: 3.61167	Sterimol/B3: 4.73017
Sterimol/B4: 7.39503	Sterimol/L: 17.6234

Surface and Volume Properties
Accessible surface: 597.601	Positive charged surface: 345.757	Negative charged surface: 240.942	Volume: 331.375
Hydrophobic surface: 519.143	Hydrophilic surface: 78.458

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.