MMsINC Database Search


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MMsINC code: MMs00847101

Type: Neutral
Formula: C₁₃H₁₇FN₂O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C)c1cc(C(=O)N)c(F)cc1

InChI:

InChI=1/C13H17FN2O3S/c1-9-4-6-16(7-5-9)20(18,19)10-2-3-12(14)11(8-10)13(15)17/h2-3,8-9H,4-7H2,1H3,(H2,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3283 kcal/mol

Physical Properties
Molecular Weight: 300.354 g/mol	logS: -3.11491	SlogP: 1.3452	Reactive groups: 0

Topological Properties
Globularity: 0.072093	Sterimol/B1: 2.65814	Sterimol/B2: 3.99775	Sterimol/B3: 4.63779
Sterimol/B4: 5.28389	Sterimol/L: 14.5002

Surface and Volume Properties
Accessible surface: 492.523	Positive charged surface: 300.404	Negative charged surface: 192.119	Volume: 258.875
Hydrophobic surface: 316.741	Hydrophilic surface: 175.782

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.