MMsINC Database Search


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MMsINC code: MMs01717490

Type: Neutral
Formula: C₁₇H₁₈FNOS

SMILES:

S(CCC(=O)Nc1cc(C)c(cc1)C)c1ccc(F)cc1

InChI:

InChI=1/C17H18FNOS/c1-12-3-6-15(11-13(12)2)19-17(20)9-10-21-16-7-4-14(18)5-8-16/h3-8,11H,9-10H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3052 kcal/mol

Physical Properties
Molecular Weight: 303.401 g/mol	logS: -5.52745	SlogP: 4.56344	Reactive groups: 0

Topological Properties
Globularity: 0.0179651	Sterimol/B1: 2.53365	Sterimol/B2: 2.79066	Sterimol/B3: 3.17764
Sterimol/B4: 5.67314	Sterimol/L: 18.1534

Surface and Volume Properties
Accessible surface: 569.05	Positive charged surface: 314.937	Negative charged surface: 254.113	Volume: 291.125
Hydrophobic surface: 492.812	Hydrophilic surface: 76.238

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.