MMsINC Database Search


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MMsINC code: MMs00061703

Type: Neutral
Formula: C₁₄H₁₅N₃O₂S

SMILES:

S(CC(=O)Nc1ccc(OCC)cc1)c1ncccn1

InChI:

InChI=1/C14H15N3O2S/c1-2-19-12-6-4-11(5-7-12)17-13(18)10-20-14-15-8-3-9-16-14/h3-9H,2,10H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3225 kcal/mol

Physical Properties
Molecular Weight: 289.359 g/mol	logS: -4.2849	SlogP: 2.6061	Reactive groups: 0

Topological Properties
Globularity: 0.0104162	Sterimol/B1: 2.58731	Sterimol/B2: 2.76238	Sterimol/B3: 3.54173
Sterimol/B4: 4.01622	Sterimol/L: 19.8473

Surface and Volume Properties
Accessible surface: 547.12	Positive charged surface: 369.214	Negative charged surface: 177.906	Volume: 272.375
Hydrophobic surface: 408.718	Hydrophilic surface: 138.402

Pharmacophoric Properties
Hydrogen bond donors: 1	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.