MMsINC Database Search


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MMsINC code: MMs01568919

Type: Neutral
Formula: C₁₄H₁₇N₃O₂S

SMILES:

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

InChI:

InChI=1/C14H17N3O2S/c1-8(2)17-13(19)10-6-4-5-7-11(10)16-14(17)20-9(3)12(15)18/h4-9H,1-3H3,(H2,15,18)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3599 kcal/mol

Physical Properties
Molecular Weight: 291.375 g/mol	logS: -4.39349	SlogP: 2.1453	Reactive groups: 0

Topological Properties
Globularity: 0.101351	Sterimol/B1: 2.35664	Sterimol/B2: 2.62716	Sterimol/B3: 4.89079
Sterimol/B4: 9.40792	Sterimol/L: 13.1855

Surface and Volume Properties
Accessible surface: 506.969	Positive charged surface: 310.72	Negative charged surface: 196.249	Volume: 270.75
Hydrophobic surface: 304.2	Hydrophilic surface: 202.769

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.