MMsINC Database Search


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MMsINC code: MMs02003780

Type: Neutral
Formula: C₂₂H₁₉N₃O₂S

SMILES:

s1c2ncccc2nc1-c1ccc(NC(=O)Cc2ccc(OCC)cc2)cc1

InChI:

InChI=1/C22H19N3O2S/c1-2-27-18-11-5-15(6-12-18)14-20(26)24-17-9-7-16(8-10-17)21-25-19-4-3-13-23-22(19)28-21/h3-13H,2,14H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.797 kcal/mol

Physical Properties
Molecular Weight: 389.479 g/mol	logS: -6.67106	SlogP: 4.93817	Reactive groups: 0

Topological Properties
Globularity: 0.0323255	Sterimol/B1: 2.36657	Sterimol/B2: 2.72527	Sterimol/B3: 4.62413
Sterimol/B4: 8.10446	Sterimol/L: 22.1322

Surface and Volume Properties
Accessible surface: 687.905	Positive charged surface: 425.77	Negative charged surface: 262.135	Volume: 367.125
Hydrophobic surface: 570.131	Hydrophilic surface: 117.774

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.