MMsINC Database Search


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MMsINC code: MMs00769593

Type: Neutral
Formula: C₂₂H₁₉N₃O₃S

SMILES:

S1\C(=C/c2c3c(n(c2)CC(=O)Nc2ccccc2)cccc3)\C(=O)N(CC)C1=O

InChI:

InChI=1/C22H19N3O3S/c1-2-25-21(27)19(29-22(25)28)12-15-13-24(18-11-7-6-10-17(15)18)14-20(26)23-16-8-4-3-5-9-16/h3-13H,2,14H2,1H3,(H,23,26)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3906 kcal/mol

Physical Properties
Molecular Weight: 405.478 g/mol	logS: -5.49222	SlogP: 4.6026	Reactive groups: 0

Topological Properties
Globularity: 0.103704	Sterimol/B1: 2.16605	Sterimol/B2: 3.07048	Sterimol/B3: 5.177
Sterimol/B4: 11.0115	Sterimol/L: 17.644

Surface and Volume Properties
Accessible surface: 665.275	Positive charged surface: 360.387	Negative charged surface: 299.159	Volume: 373.625
Hydrophobic surface: 497.007	Hydrophilic surface: 168.268

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.