MMsINC Database Search


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MMsINC code: MMs03909179

Type: Neutral
Formula: C₁₆H₁₆FNO₂S

SMILES:

S(Cc1occc1)CCNC(=O)\C=C/c1ccc(F)cc1

InChI:

InChI=1/C16H16FNO2S/c17-14-6-3-13(4-7-14)5-8-16(19)18-9-11-21-12-15-2-1-10-20-15/h1-8,10H,9,11-12H2,(H,18,19)/b8-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1077 kcal/mol

Physical Properties
Molecular Weight: 305.373 g/mol	logS: -4.84316	SlogP: 3.7479	Reactive groups: 0

Topological Properties
Globularity: 0.0333201	Sterimol/B1: 3.14982	Sterimol/B2: 3.52101	Sterimol/B3: 3.74179
Sterimol/B4: 6.0839	Sterimol/L: 17.888

Surface and Volume Properties
Accessible surface: 574.972	Positive charged surface: 319.127	Negative charged surface: 255.845	Volume: 287.625
Hydrophobic surface: 493.215	Hydrophilic surface: 81.757

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.