MMsINC Database Search


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MMsINC code: MMs00988141

Type: Neutral
Formula: C₁₅H₁₈FNO₃S

SMILES:

S1(=O)(=O)CC(N(C(=O)C(C)(C)C)c2ccc(F)cc2)C=C1

InChI:

InChI=1/C15H18FNO3S/c1-15(2,3)14(18)17(12-6-4-11(16)5-7-12)13-8-9-21(19,20)10-13/h4-9,13H,10H2,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.729 kcal/mol

Physical Properties
Molecular Weight: 311.377 g/mol	logS: -2.92121	SlogP: 2.5155	Reactive groups: 0

Topological Properties
Globularity: 0.245947	Sterimol/B1: 2.37491	Sterimol/B2: 3.40861	Sterimol/B3: 3.87095
Sterimol/B4: 6.96029	Sterimol/L: 12.5825

Surface and Volume Properties
Accessible surface: 475.673	Positive charged surface: 255.275	Negative charged surface: 220.398	Volume: 275.625
Hydrophobic surface: 344.964	Hydrophilic surface: 130.709

Pharmacophoric Properties
Hydrogen bond donors: 0	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.