MMsINC Database Search


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MMsINC code: MMs01480563

Type: Neutral
Formula: C₁₄H₁₇N₃O₂S

SMILES:

S(CC(=O)N)C1=Nc2c(cccc2)C(=O)N1C(CC)C

InChI:

InChI=1/C14H17N3O2S/c1-3-9(2)17-13(19)10-6-4-5-7-11(10)16-14(17)20-8-12(15)18/h4-7,9H,3,8H2,1-2H3,(H2,15,18)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9077 kcal/mol

Physical Properties
Molecular Weight: 291.375 g/mol	logS: -4.26805	SlogP: 2.1469	Reactive groups: 0

Topological Properties
Globularity: 0.150512	Sterimol/B1: 2.3214	Sterimol/B2: 2.89981	Sterimol/B3: 6.10053
Sterimol/B4: 9.14022	Sterimol/L: 13.4134

Surface and Volume Properties
Accessible surface: 514.962	Positive charged surface: 324.263	Negative charged surface: 190.699	Volume: 269.375
Hydrophobic surface: 323.557	Hydrophilic surface: 191.405

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.