MMsINC Database Search


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MMsINC code: MMs01530694

Type: Neutral
Formula: C₁₄H₁₇N₃O₂S

SMILES:

S(CC(=O)N1CCOCC1)c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C14H17N3O2S/c1-10-2-3-11-12(8-10)16-14(15-11)20-9-13(18)17-4-6-19-7-5-17/h2-3,8H,4-7,9H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8439 kcal/mol

Physical Properties
Molecular Weight: 291.375 g/mol	logS: -4.2597	SlogP: 1.82222	Reactive groups: 0

Topological Properties
Globularity: 0.0190175	Sterimol/B1: 2.94524	Sterimol/B2: 3.17363	Sterimol/B3: 4.06999
Sterimol/B4: 4.64895	Sterimol/L: 17.5758

Surface and Volume Properties
Accessible surface: 533.422	Positive charged surface: 365.636	Negative charged surface: 167.786	Volume: 272
Hydrophobic surface: 400.45	Hydrophilic surface: 132.972

Pharmacophoric Properties
Hydrogen bond donors: 2	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.