MMsINC Database Search


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MMsINC code: MMs00836918

Type: Neutral
Formula: C₁₃H₁₄FN₃O₂S

SMILES:

S1CCN=C1NC(=O)C(NC(=O)c1ccc(F)cc1)C

InChI:

InChI=1/C13H14FN3O2S/c1-8(11(18)17-13-15-6-7-20-13)16-12(19)9-2-4-10(14)5-3-9/h2-5,8H,6-7H2,1H3,(H,16,19)(H,15,17,18)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5902 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -4.00453	SlogP: 1.163	Reactive groups: 0

Topological Properties
Globularity: 0.0324725	Sterimol/B1: 2.12651	Sterimol/B2: 2.42484	Sterimol/B3: 3.90502
Sterimol/B4: 6.6635	Sterimol/L: 16.4951

Surface and Volume Properties
Accessible surface: 521.201	Positive charged surface: 309.276	Negative charged surface: 211.925	Volume: 258.5
Hydrophobic surface: 363.492	Hydrophilic surface: 157.709

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.