MMsINC Database Search


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MMsINC code: MMs01376188

Type: Neutral
Formula: C₁₃H₁₆FNO₃S

SMILES:

S(CCC(NC(=O)c1ccccc1F)C(OC)=O)C

InChI:

InChI=1/C13H16FNO3S/c1-18-13(17)11(7-8-19-2)15-12(16)9-5-3-4-6-10(9)14/h3-6,11H,7-8H2,1-2H3,(H,15,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1953 kcal/mol

Physical Properties
Molecular Weight: 285.339 g/mol	logS: -3.42781	SlogP: 1.8502	Reactive groups: 0

Topological Properties
Globularity: 0.105968	Sterimol/B1: 2.12843	Sterimol/B2: 3.38314	Sterimol/B3: 4.05721
Sterimol/B4: 10.6685	Sterimol/L: 13.0301

Surface and Volume Properties
Accessible surface: 528.551	Positive charged surface: 319.727	Negative charged surface: 208.824	Volume: 260.875
Hydrophobic surface: 429.962	Hydrophilic surface: 98.589

Pharmacophoric Properties
Hydrogen bond donors: 1	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.