MMsINC Database Search


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MMsINC code: MMs02668652

Type: Neutral
Formula: C₁₆H₁₉N₃O₃S

SMILES:

S(C)c1nc(Nc2ccc(cc2)CCO)c(cn1)C(OCC)=O

InChI:

InChI=1/C16H19N3O3S/c1-3-22-15(21)13-10-17-16(23-2)19-14(13)18-12-6-4-11(5-7-12)8-9-20/h4-7,10,20H,3,8-9H2,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2775 kcal/mol

Physical Properties
Molecular Weight: 333.412 g/mol	logS: -4.38389	SlogP: 2.65357	Reactive groups: 0

Topological Properties
Globularity: 0.0283841	Sterimol/B1: 2.42998	Sterimol/B2: 3.02842	Sterimol/B3: 3.06017
Sterimol/B4: 9.60995	Sterimol/L: 17.9772

Surface and Volume Properties
Accessible surface: 613	Positive charged surface: 413.721	Negative charged surface: 199.28	Volume: 312.375
Hydrophobic surface: 433.896	Hydrophilic surface: 179.104

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.