MMsINC Database Search


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MMsINC code: MMs01137122

Type: Neutral
Formula: C₂₃H₂₀N₂O₂S

SMILES:

S(Cc1ccc(cc1)C(=O)NCc1ccccc1)c1oc2c(n1)cc(cc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9478 kcal/mol

Physical Properties
Molecular Weight: 388.491 g/mol	logS: -7.79388	SlogP: 5.89132	Reactive groups: 0

Topological Properties
Globularity: 0.0296481	Sterimol/B1: 3.20136	Sterimol/B2: 3.76263	Sterimol/B3: 4.4968
Sterimol/B4: 6.21775	Sterimol/L: 22.5

Surface and Volume Properties
Accessible surface: 710.89	Positive charged surface: 390.974	Negative charged surface: 319.916	Volume: 375.5
Hydrophobic surface: 579.098	Hydrophilic surface: 131.792

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.