MMsINC Database Search


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MMsINC code: MMs01982155

Type: Neutral
Formula: C₂₂H₁₉N₃O₃S

SMILES:

s1cc(c2c1N=CN(CC(=O)Nc1ccccc1)C2=O)-c1ccc(OCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5827 kcal/mol

Physical Properties
Molecular Weight: 405.478 g/mol	logS: -6.74715	SlogP: 4.5681	Reactive groups: 0

Topological Properties
Globularity: 0.0789503	Sterimol/B1: 2.4383	Sterimol/B2: 3.55473	Sterimol/B3: 4.45281
Sterimol/B4: 11.5372	Sterimol/L: 15.7765

Surface and Volume Properties
Accessible surface: 680.278	Positive charged surface: 397.626	Negative charged surface: 282.652	Volume: 372.5
Hydrophobic surface: 552.72	Hydrophilic surface: 127.558

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.