MMsINC Database Search


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MMsINC code: MMs02073243

Type: Neutral
Formula: C₂₂H₁₉N₃O₃S

SMILES:

S1C=C(n2cc(nc12)-c1cc(OC)ccc1)CC(=O)Nc1cc(ccc1)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.141 kcal/mol

Physical Properties
Molecular Weight: 405.478 g/mol	logS: -6.03368	SlogP: 4.6942	Reactive groups: 0

Topological Properties
Globularity: 0.0635197	Sterimol/B1: 2.19286	Sterimol/B2: 3.39089	Sterimol/B3: 5.15758
Sterimol/B4: 10.4502	Sterimol/L: 18.9585

Surface and Volume Properties
Accessible surface: 685.239	Positive charged surface: 391.041	Negative charged surface: 294.198	Volume: 374.5
Hydrophobic surface: 563.33	Hydrophilic surface: 121.909

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.