MMsINC Database Search


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MMsINC code: MMs02580733

Type: Neutral
Formula: C₂₀H₂₁N₃O₂S

SMILES:

s1c(cnc1NC(=O)CNc1ccccc1OC)Cc1ccc(cc1)C

InChI:

InChI=1/C20H21N3O2S/c1-14-7-9-15(10-8-14)11-16-12-22-20(26-16)23-19(24)13-21-17-5-3-4-6-18(17)25-2/h3-10,12,21H,11,13H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.114 kcal/mol

Physical Properties
Molecular Weight: 367.473 g/mol	logS: -5.12929	SlogP: 4.10149	Reactive groups: 0

Topological Properties
Globularity: 0.0590657	Sterimol/B1: 2.2728	Sterimol/B2: 4.45896	Sterimol/B3: 5.2031
Sterimol/B4: 6.89717	Sterimol/L: 20.5182

Surface and Volume Properties
Accessible surface: 670.519	Positive charged surface: 441.735	Negative charged surface: 228.783	Volume: 355.875
Hydrophobic surface: 581.402	Hydrophilic surface: 89.117

Pharmacophoric Properties
Hydrogen bond donors: 2	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.