MMsINC Database Search


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MMsINC code: MMs00288847

Type: Neutral
Formula: C₁₄H₁₇N₃O₂S

SMILES:

S(CC(=O)N)C1=Nc2c(cccc2)C(=O)N1CCCC

InChI:

InChI=1/C14H17N3O2S/c1-2-3-8-17-13(19)10-6-4-5-7-11(10)16-14(17)20-9-12(15)18/h4-7H,2-3,8-9H2,1H3,(H2,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8097 kcal/mol

Physical Properties
Molecular Weight: 291.375 g/mol	logS: -4.45606	SlogP: 2.1485	Reactive groups: 0

Topological Properties
Globularity: 0.065766	Sterimol/B1: 2.1457	Sterimol/B2: 4.25698	Sterimol/B3: 4.42136
Sterimol/B4: 8.81504	Sterimol/L: 14.4391

Surface and Volume Properties
Accessible surface: 529.824	Positive charged surface: 343.887	Negative charged surface: 185.937	Volume: 272.375
Hydrophobic surface: 338.484	Hydrophilic surface: 191.34

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.