MMsINC Database Search


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MMsINC code: MMs01998464

Type: Neutral
Formula: C₁₃H₁₃FN₂O₃S

SMILES:

S1CC(=O)N(CC(=O)Nc2ccc(F)cc2)C(=O)C1C

InChI:

InChI=1/C13H13FN2O3S/c1-8-13(19)16(12(18)7-20-8)6-11(17)15-10-4-2-9(14)3-5-10/h2-5,8H,6-7H2,1H3,(H,15,17)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7376 kcal/mol

Physical Properties
Molecular Weight: 296.322 g/mol	logS: -3.80377	SlogP: 1.2547	Reactive groups: 0

Topological Properties
Globularity: 0.136841	Sterimol/B1: 1.97923	Sterimol/B2: 3.93525	Sterimol/B3: 4.04799
Sterimol/B4: 6.93954	Sterimol/L: 13.7289

Surface and Volume Properties
Accessible surface: 494.033	Positive charged surface: 278.16	Negative charged surface: 215.872	Volume: 252.125
Hydrophobic surface: 340.528	Hydrophilic surface: 153.505

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.