MMsINC Database Search


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MMsINC code: MMs00057800

Type: Tautomer
Formula: C₇H₄F₃NO₂S

SMILES:

s1ccnc1/C(/O)=C/C(=O)C(F)(F)F

InChI:

InChI=1/C7H4F3NO2S/c8-7(9,10)5(13)3-4(12)6-11-1-2-14-6/h1-3,12H/b4-3-


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6065 kcal/mol

Physical Properties
Molecular Weight: 223.174 g/mol	logS: -1.65413	SlogP: 2.5933	Reactive groups: 1

Topological Properties
Globularity: 0.0184739	Sterimol/B1: 2.49434	Sterimol/B2: 2.53879	Sterimol/B3: 2.73324
Sterimol/B4: 4.93969	Sterimol/L: 12.2087

Surface and Volume Properties
Accessible surface: 362.675	Positive charged surface: 126.608	Negative charged surface: 236.067	Volume: 157.5
Hydrophobic surface: 173.506	Hydrophilic surface: 189.169

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

Parent related molecule:

MMs00057799
APOLLO-ZINC04277629