MMsINC Database Search


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

MMsINC code: MMs03043351

Type: Neutral
Formula: C₁₈H₁₆FN₃S

SMILES:

S(C)c1ccccc1-c1nn(c2NCCc12)-c1ccc(F)cc1

InChI:

InChI=1/C18H16FN3S/c1-23-16-5-3-2-4-14(16)17-15-10-11-20-18(15)22(21-17)13-8-6-12(19)7-9-13/h2-9,20H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.542 kcal/mol

Physical Properties
Molecular Weight: 325.411 g/mol	logS: -5.54194	SlogP: 4.36827	Reactive groups: 0

Topological Properties
Globularity: 0.0312574	Sterimol/B1: 2.43376	Sterimol/B2: 2.71999	Sterimol/B3: 3.08569
Sterimol/B4: 9.87016	Sterimol/L: 15.2197

Surface and Volume Properties
Accessible surface: 553.151	Positive charged surface: 316.672	Negative charged surface: 236.48	Volume: 300.625
Hydrophobic surface: 485.4	Hydrophilic surface: 67.751

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.