MMsINC Database Search


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MMsINC code: MMs01656613

Type: Neutral
Formula: C₂₀H₁₉N₃O₂S

SMILES:

s1c2CCCc2c2c1N=CN(CC(=O)N1CCCc3c1cccc3)C2=O

InChI:

InChI=1/C20H19N3O2S/c24-17(23-10-4-6-13-5-1-2-8-15(13)23)11-22-12-21-19-18(20(22)25)14-7-3-9-16(14)26-19/h1-2,5,8,12H,3-4,6-7,9-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5354 kcal/mol

Physical Properties
Molecular Weight: 365.457 g/mol	logS: -4.79642	SlogP: 3.33171	Reactive groups: 0

Topological Properties
Globularity: 0.100678	Sterimol/B1: 2.56328	Sterimol/B2: 3.96465	Sterimol/B3: 4.76016
Sterimol/B4: 7.03213	Sterimol/L: 16.7957

Surface and Volume Properties
Accessible surface: 599.476	Positive charged surface: 391.183	Negative charged surface: 208.293	Volume: 335
Hydrophobic surface: 515.335	Hydrophilic surface: 84.141

Pharmacophoric Properties
Hydrogen bond donors: 0	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.