MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02033970

Type: Neutral
Formula: C₁₈H₁₇N₃O₂S

SMILES:

s1c2c(CCN(C2)C(=O)C)c(C#N)c1NC(=O)c1ccccc1C

InChI:

InChI=1/C18H17N3O2S/c1-11-5-3-4-6-13(11)17(23)20-18-15(9-19)14-7-8-21(12(2)22)10-16(14)24-18/h3-6H,7-8,10H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6538 kcal/mol

Physical Properties
Molecular Weight: 339.419 g/mol	logS: -4.52902	SlogP: 3.35147	Reactive groups: 0

Topological Properties
Globularity: 0.0262979	Sterimol/B1: 2.04952	Sterimol/B2: 2.96325	Sterimol/B3: 3.9192
Sterimol/B4: 8.43209	Sterimol/L: 17.408

Surface and Volume Properties
Accessible surface: 576.084	Positive charged surface: 336.358	Negative charged surface: 239.726	Volume: 315.375
Hydrophobic surface: 446.444	Hydrophilic surface: 129.64

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.