MMsINC Database Search


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MMsINC code: MMs00243945

Type: Neutral
Formula: C₂₁H₁₇N₃O₄S

SMILES:

S(CC(=O)Nc1ccc(OC)cc1)c1nc2c(cc1C#N)cc1OCCOc1c2

InChI:

InChI=1/C21H17N3O4S/c1-26-16-4-2-15(3-5-16)23-20(25)12-29-21-14(11-22)8-13-9-18-19(10-17(13)24-21)28-7-6-27-18/h2-5,8-10H,6-7,12H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.159 kcal/mol

Physical Properties
Molecular Weight: 407.45 g/mol	logS: -5.95342	SlogP: 3.61708	Reactive groups: 0

Topological Properties
Globularity: 0.0110302	Sterimol/B1: 2.57857	Sterimol/B2: 3.32181	Sterimol/B3: 4.20136
Sterimol/B4: 8.60267	Sterimol/L: 22.0229

Surface and Volume Properties
Accessible surface: 673.289	Positive charged surface: 437.149	Negative charged surface: 231.34	Volume: 362.25
Hydrophobic surface: 485.199	Hydrophilic surface: 188.09

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.