MMsINC Database Search


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MMsINC code: MMs01063732

Type: Neutral
Formula: C₁₈H₁₇FN₂O₂S

SMILES:

S(=O)(=O)(Nc1ccc(F)cc1)c1cc2c3CCCCc3[nH]c2cc1

InChI:

InChI=1/C18H17FN2O2S/c19-12-5-7-13(8-6-12)21-24(22,23)14-9-10-18-16(11-14)15-3-1-2-4-17(15)20-18/h5-11,20-21H,1-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9756 kcal/mol

Physical Properties
Molecular Weight: 344.41 g/mol	logS: -4.72041	SlogP: 3.98654	Reactive groups: 0

Topological Properties
Globularity: 0.13577	Sterimol/B1: 3.01828	Sterimol/B2: 4.47843	Sterimol/B3: 4.60945
Sterimol/B4: 6.03117	Sterimol/L: 15.0608

Surface and Volume Properties
Accessible surface: 554.377	Positive charged surface: 331.092	Negative charged surface: 218.469	Volume: 304.875
Hydrophobic surface: 445.214	Hydrophilic surface: 109.163

Pharmacophoric Properties
Hydrogen bond donors: 2	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.