MMsINC Database Search


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MMsINC code: MMs00071595

Type: Neutral
Formula: C₁₆H₁₃FN₂O₂S

SMILES:

S1c2c(NC(=O)C1CC(=O)Nc1ccccc1F)cccc2

InChI:

InChI=1/C16H13FN2O2S/c17-10-5-1-2-6-11(10)18-15(20)9-14-16(21)19-12-7-3-4-8-13(12)22-14/h1-8,14H,9H2,(H,18,20)(H,19,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0406 kcal/mol

Physical Properties
Molecular Weight: 316.356 g/mol	logS: -4.93054	SlogP: 3.2673	Reactive groups: 0

Topological Properties
Globularity: 0.0825032	Sterimol/B1: 2.81047	Sterimol/B2: 3.44643	Sterimol/B3: 4.97248
Sterimol/B4: 6.76509	Sterimol/L: 15.2327

Surface and Volume Properties
Accessible surface: 527.756	Positive charged surface: 270.164	Negative charged surface: 257.592	Volume: 275.125
Hydrophobic surface: 401.806	Hydrophilic surface: 125.95

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.