MMsINC Database Search


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MMsINC code: MMs00965240

Type: Neutral
Formula: C₂₀H₁₇N₃O₂S

SMILES:

s1c2c(ccnc2)c(-n2cccc2)c1C(=O)NCc1ccc(OC)cc1

InChI:

InChI=1/C20H17N3O2S/c1-25-15-6-4-14(5-7-15)12-22-20(24)19-18(23-10-2-3-11-23)16-8-9-21-13-17(16)26-19/h2-11,13H,12H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6657 kcal/mol

Physical Properties
Molecular Weight: 363.441 g/mol	logS: -3.90559	SlogP: 4.292	Reactive groups: 0

Topological Properties
Globularity: 0.0522345	Sterimol/B1: 2.87252	Sterimol/B2: 4.72567	Sterimol/B3: 5.1049
Sterimol/B4: 6.63218	Sterimol/L: 18.165

Surface and Volume Properties
Accessible surface: 623.426	Positive charged surface: 400.791	Negative charged surface: 217.989	Volume: 341.75
Hydrophobic surface: 545.312	Hydrophilic surface: 78.114

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.