MMsINC Database Search


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MMsINC code: MMs01174750

Type: Neutral
Formula: C₂₃H₂₀N₂O₂S

SMILES:

S(=O)(=O)(NCc1c2c(ccnc2)c(cc1)-c1ccccc1C)c1ccccc1

InChI:

InChI=1/C23H20N2O2S/c1-17-7-5-6-10-20(17)21-12-11-18(23-16-24-14-13-22(21)23)15-25-28(26,27)19-8-3-2-4-9-19/h2-14,16,25H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2405 kcal/mol

Physical Properties
Molecular Weight: 388.491 g/mol	logS: -6.5108	SlogP: 4.95512	Reactive groups: 0

Topological Properties
Globularity: 0.0756881	Sterimol/B1: 2.38699	Sterimol/B2: 3.61879	Sterimol/B3: 5.57951
Sterimol/B4: 6.18585	Sterimol/L: 18.0875

Surface and Volume Properties
Accessible surface: 631.106	Positive charged surface: 346.011	Negative charged surface: 277.204	Volume: 369.375
Hydrophobic surface: 533.295	Hydrophilic surface: 97.811

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.