MMsINC Database Search


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MMsINC code: MMs01502100

Type: Neutral
Formula: C₁₉H₁₇FN₂O₃S

SMILES:

S(CCC(N1C(=O)c2c(cccc2)C1=O)C(=O)Nc1cc(F)ccc1)C

InChI:

InChI=1/C19H17FN2O3S/c1-26-10-9-16(17(23)21-13-6-4-5-12(20)11-13)22-18(24)14-7-2-3-8-15(14)19(22)25/h2-8,11,16H,9-10H2,1H3,(H,21,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9464 kcal/mol

Physical Properties
Molecular Weight: 372.42 g/mol	logS: -5.41979	SlogP: 3.1821	Reactive groups: 0

Topological Properties
Globularity: 0.0832883	Sterimol/B1: 2.37481	Sterimol/B2: 3.56482	Sterimol/B3: 4.6888
Sterimol/B4: 10.231	Sterimol/L: 15.6376

Surface and Volume Properties
Accessible surface: 611.03	Positive charged surface: 313.092	Negative charged surface: 297.938	Volume: 334.75
Hydrophobic surface: 485.215	Hydrophilic surface: 125.815

Pharmacophoric Properties
Hydrogen bond donors: 1	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.