MMsINC Database Search


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MMsINC code: MMs01337570

Type: Neutral
Formula: C₁₇H₁₅FO₃S

SMILES:

S(CCC(OCC(=O)c1ccccc1F)=O)c1ccccc1

InChI:

InChI=1/C17H15FO3S/c18-15-9-5-4-8-14(15)16(19)12-21-17(20)10-11-22-13-6-2-1-3-7-13/h1-9H,10-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7603 kcal/mol

Physical Properties
Molecular Weight: 318.368 g/mol	logS: -5.0906	SlogP: 3.734	Reactive groups: 1

Topological Properties
Globularity: 0.00461823	Sterimol/B1: 2.37236	Sterimol/B2: 2.37864	Sterimol/B3: 3.06625
Sterimol/B4: 5.21659	Sterimol/L: 19.9304

Surface and Volume Properties
Accessible surface: 581.589	Positive charged surface: 305.945	Negative charged surface: 275.644	Volume: 294.5
Hydrophobic surface: 472.311	Hydrophilic surface: 109.278

Pharmacophoric Properties
Hydrogen bond donors: 0	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.