MMsINC Database Search


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MMsINC code: MMs01066386

Type: Neutral
Formula: C₂₀H₂₀N₂O₃S

SMILES:

S(=O)(=O)(NC1CCCc2c1cccc2)c1ccc(cc1)-c1onc(c1)C

InChI:

InChI=1/C20H20N2O3S/c1-14-13-20(25-21-14)16-9-11-17(12-10-16)26(23,24)22-19-8-4-6-15-5-2-3-7-18(15)19/h2-3,5,7,9-13,19,22H,4,6,8H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5251 kcal/mol

Physical Properties
Molecular Weight: 368.457 g/mol	logS: -5.24654	SlogP: 4.10139	Reactive groups: 0

Topological Properties
Globularity: 0.149683	Sterimol/B1: 3.0194	Sterimol/B2: 4.29071	Sterimol/B3: 5.68217
Sterimol/B4: 6.74176	Sterimol/L: 16.6699

Surface and Volume Properties
Accessible surface: 602.558	Positive charged surface: 331.795	Negative charged surface: 270.764	Volume: 339.375
Hydrophobic surface: 503.414	Hydrophilic surface: 99.144

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.