MMsINC Database Search


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MMsINC code: MMs01674001

Type: Ionized
Formula: C₁₁H₁₅FNO₂S+

SMILES:

S1(=O)(=O)CC([NH2+]Cc2ccccc2F)CC1

InChI:

InChI=1/C11H14FNO2S/c12-11-4-2-1-3-9(11)7-13-10-5-6-16(14,15)8-10/h1-4,10,13H,5-8H2/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.7685 kcal/mol

Physical Properties
Molecular Weight: 244.31 g/mol	logS: -1.85775	SlogP: 0.3426	Reactive groups: 0

Topological Properties
Globularity: 0.090305	Sterimol/B1: 2.99487	Sterimol/B2: 3.46881	Sterimol/B3: 3.64131
Sterimol/B4: 4.79213	Sterimol/L: 13.6604

Surface and Volume Properties
Accessible surface: 441.791	Positive charged surface: 250.587	Negative charged surface: 191.204	Volume: 217
Hydrophobic surface: 345.193	Hydrophilic surface: 96.598

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

Parent related molecule:

MMs01674000
ENAMINE-ZINC06559583