MMsINC Database Search


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MMsINC code: MMs00993830

Type: Neutral
Formula: C₂₃H₂₀N₂O₂S

SMILES:

s1c2c(nc1-c1cc(NC(=O)c3cc(OCCC)ccc3)ccc1)cccc2

InChI:

InChI=1/C23H20N2O2S/c1-2-13-27-19-10-6-7-16(15-19)22(26)24-18-9-5-8-17(14-18)23-25-20-11-3-4-12-21(20)28-23/h3-12,14-15H,2,13H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8031 kcal/mol

Physical Properties
Molecular Weight: 388.491 g/mol	logS: -7.305	SlogP: 6.0044	Reactive groups: 0

Topological Properties
Globularity: 0.0123083	Sterimol/B1: 2.91334	Sterimol/B2: 3.2982	Sterimol/B3: 3.76844
Sterimol/B4: 8.60473	Sterimol/L: 20.9427

Surface and Volume Properties
Accessible surface: 690.311	Positive charged surface: 394.751	Negative charged surface: 295.56	Volume: 374.375
Hydrophobic surface: 601.32	Hydrophilic surface: 88.991

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.