MMsINC Database Search


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MMsINC code: MMs01341219

Type: Neutral
Formula: C₁₉H₁₉N₃O₂S₂

SMILES:

s1c2CCCc2c2c1ncnc2SCC(=O)Nc1cc(ccc1OC)C

InChI:

InChI=1/C19H19N3O2S2/c1-11-6-7-14(24-2)13(8-11)22-16(23)9-25-18-17-12-4-3-5-15(12)26-19(17)21-10-20-18/h6-8,10H,3-5,9H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.127 kcal/mol

Physical Properties
Molecular Weight: 385.512 g/mol	logS: -6.97965	SlogP: 4.22776	Reactive groups: 0

Topological Properties
Globularity: 0.0254565	Sterimol/B1: 2.06413	Sterimol/B2: 2.22612	Sterimol/B3: 4.32189
Sterimol/B4: 9.62344	Sterimol/L: 17.3223

Surface and Volume Properties
Accessible surface: 644.405	Positive charged surface: 444.721	Negative charged surface: 194.825	Volume: 349.75
Hydrophobic surface: 512.263	Hydrophilic surface: 132.142

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.