MMsINC Database Search


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MMsINC code: MMs01556592

Type: Neutral
Formula: C₁₇H₁₅N₃O₂S

SMILES:

s1cc(nc1Nc1ccc(cc1)C)COC(=O)c1ccncc1

InChI:

InChI=1/C17H15N3O2S/c1-12-2-4-14(5-3-12)19-17-20-15(11-23-17)10-22-16(21)13-6-8-18-9-7-13/h2-9,11H,10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9746 kcal/mol

Physical Properties
Molecular Weight: 325.392 g/mol	logS: -3.9949	SlogP: 4.21352	Reactive groups: 0

Topological Properties
Globularity: 0.0111714	Sterimol/B1: 2.69265	Sterimol/B2: 2.81773	Sterimol/B3: 3.25612
Sterimol/B4: 5.5183	Sterimol/L: 19.8321

Surface and Volume Properties
Accessible surface: 585.608	Positive charged surface: 359.153	Negative charged surface: 226.455	Volume: 301.25
Hydrophobic surface: 476.341	Hydrophilic surface: 109.267

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.