MMsINC Database Search


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

MMsINC code: MMs02579557

Type: Neutral
Formula: C₁₄H₁₉N₃OS

SMILES:

S(C(C(=O)Nc1cccc(C)c1C)C)C=1NCCN=1

InChI:

InChI=1/C14H19N3OS/c1-9-5-4-6-12(10(9)2)17-13(18)11(3)19-14-15-7-8-16-14/h4-6,11H,7-8H2,1-3H3,(H,15,16)(H,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.441 kcal/mol

Physical Properties
Molecular Weight: 277.392 g/mol	logS: -4.01259	SlogP: 2.32284	Reactive groups: 0

Topological Properties
Globularity: 0.0283935	Sterimol/B1: 2.93669	Sterimol/B2: 3.06891	Sterimol/B3: 3.82476
Sterimol/B4: 5.69297	Sterimol/L: 16.7363

Surface and Volume Properties
Accessible surface: 519.303	Positive charged surface: 349.225	Negative charged surface: 170.078	Volume: 271.5
Hydrophobic surface: 381.813	Hydrophilic surface: 137.49

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.