MMsINC Database Search


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MMsINC code: MMs01699053

Type: Neutral
Formula: C₁₈H₁₅N₃O₂S

SMILES:

s1c2c(nc1CN(C(=O)COc1ccccc1C#N)C)cccc2

InChI:

InChI=1/C18H15N3O2S/c1-21(11-17-20-14-7-3-5-9-16(14)24-17)18(22)12-23-15-8-4-2-6-13(15)10-19/h2-9H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0092 kcal/mol

Physical Properties
Molecular Weight: 337.403 g/mol	logS: -4.1376	SlogP: 3.47178	Reactive groups: 0

Topological Properties
Globularity: 0.0860552	Sterimol/B1: 2.33297	Sterimol/B2: 3.53496	Sterimol/B3: 4.57642
Sterimol/B4: 7.94636	Sterimol/L: 16.9258

Surface and Volume Properties
Accessible surface: 597.544	Positive charged surface: 348.261	Negative charged surface: 249.283	Volume: 313.875
Hydrophobic surface: 465.618	Hydrophilic surface: 131.926

Pharmacophoric Properties
Hydrogen bond donors: 0	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.