MMsINC Database Search


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MMsINC code: MMs01222353

Type: Neutral
Formula: C₁₄H₁₇N₃O₂S

SMILES:

S(CC(=O)Nc1ccc(OCC)cc1)c1nccn1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7615 kcal/mol

Physical Properties
Molecular Weight: 291.375 g/mol	logS: -3.88027	SlogP: 2.9088	Reactive groups: 0

Topological Properties
Globularity: 0.0131517	Sterimol/B1: 2.88225	Sterimol/B2: 2.9735	Sterimol/B3: 3.40732
Sterimol/B4: 4.67443	Sterimol/L: 19.6748

Surface and Volume Properties
Accessible surface: 563.21	Positive charged surface: 398.012	Negative charged surface: 165.198	Volume: 278.25
Hydrophobic surface: 421.061	Hydrophilic surface: 142.149

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.