MMsINC Database Search


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MMsINC code: MMs01998460

Type: Neutral
Formula: C₁₃H₁₃FN₂O₃S

SMILES:

S1CC(=O)N(CC(=O)Nc2ccccc2F)C(=O)C1C

InChI:

InChI=1/C13H13FN2O3S/c1-8-13(19)16(12(18)7-20-8)6-11(17)15-10-5-3-2-4-9(10)14/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)=80.2291 kcal/mol

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

Topological Properties
Globularity: 0.139846	Sterimol/B1: 1.99919	Sterimol/B2: 4.0506	Sterimol/B3: 4.12487
Sterimol/B4: 6.93393	Sterimol/L: 13.4866

Surface and Volume Properties
Accessible surface: 493.391	Positive charged surface: 280.43	Negative charged surface: 212.962	Volume: 253.125
Hydrophobic surface: 342.529	Hydrophilic surface: 150.862

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.