MMsINC Database Search


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MMsINC code: MMs01196019

Type: Neutral
Formula: C₁₃H₁₇FN₂OS

SMILES:

S1CC(=O)N(CCNCC)C1c1ccc(F)cc1

InChI:

InChI=1/C13H17FN2OS/c1-2-15-7-8-16-12(17)9-18-13(16)10-3-5-11(14)6-4-10/h3-6,13,15H,2,7-9H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8951 kcal/mol

Physical Properties
Molecular Weight: 268.356 g/mol	logS: -2.8356	SlogP: 2.1047	Reactive groups: 0

Topological Properties
Globularity: 0.145455	Sterimol/B1: 3.76419	Sterimol/B2: 3.99121	Sterimol/B3: 4.13526
Sterimol/B4: 7.00277	Sterimol/L: 12.6204

Surface and Volume Properties
Accessible surface: 496.571	Positive charged surface: 309.449	Negative charged surface: 187.122	Volume: 253.375
Hydrophobic surface: 379.739	Hydrophilic surface: 116.832

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01196020
COMGENEX-ZINC06727784