MMsINC Database Search


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MMsINC code: MMs00726944

Type: Neutral
Formula: C₂₂H₂₀N₂O₂S

SMILES:

S(Cc1ccccc1)CCNC(=O)CN1c2c3c(cccc3ccc2)C1=O

InChI:

InChI=1/C22H20N2O2S/c25-20(23-12-13-27-15-16-6-2-1-3-7-16)14-24-19-11-5-9-17-8-4-10-18(21(17)19)22(24)26/h1-11H,12-15H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.122 kcal/mol

Physical Properties
Molecular Weight: 376.48 g/mol	logS: -6.41361	SlogP: 4.116	Reactive groups: 0

Topological Properties
Globularity: 0.040687	Sterimol/B1: 2.1023	Sterimol/B2: 4.89465	Sterimol/B3: 4.9799
Sterimol/B4: 5.23036	Sterimol/L: 21.1002

Surface and Volume Properties
Accessible surface: 673.392	Positive charged surface: 390.425	Negative charged surface: 272.727	Volume: 362.875
Hydrophobic surface: 550.902	Hydrophilic surface: 122.49

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.