MMsINC Database Search


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MMsINC code: MMs01682726

Type: Neutral
Formula: C₁₆H₁₇FN₂O₂S

SMILES:

s1cccc1CNC(=O)CN(C(=O)c1cc(F)ccc1)CC

InChI:

InChI=1/C16H17FN2O2S/c1-2-19(16(21)12-5-3-6-13(17)9-12)11-15(20)18-10-14-7-4-8-22-14/h3-9H,2,10-11H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3378 kcal/mol

Physical Properties
Molecular Weight: 320.388 g/mol	logS: -3.79435	SlogP: 2.9321	Reactive groups: 0

Topological Properties
Globularity: 0.0707123	Sterimol/B1: 2.32896	Sterimol/B2: 2.53173	Sterimol/B3: 4.19316
Sterimol/B4: 9.6457	Sterimol/L: 14.1823

Surface and Volume Properties
Accessible surface: 555.099	Positive charged surface: 291.428	Negative charged surface: 263.672	Volume: 295.625
Hydrophobic surface: 460.548	Hydrophilic surface: 94.551

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.