MMsINC Database Search


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MMsINC code: MMs01508592

Type: Neutral
Formula: C₁₇H₁₄FNO₃S

SMILES:

S(=O)(=O)(\C(=C\c1ccccc1OCC)\C#N)c1ccc(F)cc1

InChI:

InChI=1/C17H14FNO3S/c1-2-22-17-6-4-3-5-13(17)11-16(12-19)23(20,21)15-9-7-14(18)8-10-15/h3-11H,2H2,1H3/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2485 kcal/mol

Physical Properties
Molecular Weight: 331.367 g/mol	logS: -4.91478	SlogP: 3.56278	Reactive groups: 0

Topological Properties
Globularity: 0.0876409	Sterimol/B1: 2.11168	Sterimol/B2: 3.71919	Sterimol/B3: 4.26012
Sterimol/B4: 8.89422	Sterimol/L: 13.7546

Surface and Volume Properties
Accessible surface: 564.182	Positive charged surface: 278.37	Negative charged surface: 285.811	Volume: 295.25
Hydrophobic surface: 431.653	Hydrophilic surface: 132.529

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.