MMsINC Database Search


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MMsINC code: MMs00628616

Type: Neutral
Formula: C₁₇H₁₉N₃O₂S

SMILES:

s1c2c(CCCCCC2)c(C(=O)N)c1NC(=O)c1ccncc1

InChI:

InChI=1/C17H19N3O2S/c18-15(21)14-12-5-3-1-2-4-6-13(12)23-17(14)20-16(22)11-7-9-19-10-8-11/h7-10H,1-6H2,(H2,18,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.22 kcal/mol

Physical Properties
Molecular Weight: 329.424 g/mol	logS: -4.43311	SlogP: 3.15324	Reactive groups: 0

Topological Properties
Globularity: 0.0505342	Sterimol/B1: 2.75546	Sterimol/B2: 3.08534	Sterimol/B3: 3.83017
Sterimol/B4: 6.78362	Sterimol/L: 15.8598

Surface and Volume Properties
Accessible surface: 537.495	Positive charged surface: 368.346	Negative charged surface: 169.149	Volume: 303.625
Hydrophobic surface: 403.746	Hydrophilic surface: 133.749

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.