MMsINC Database Search


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MMsINC code: MMs01009023

Type: Neutral
Formula: C₁₇H₁₈FN₃O₃S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)Nc1cc(F)ccc1)c1cccnc1

InChI:

InChI=1/C17H18FN3O3S/c18-14-5-1-6-15(10-14)20-17(22)13-4-3-9-21(12-13)25(23,24)16-7-2-8-19-11-16/h1-2,5-8,10-11,13H,3-4,9,12H2,(H,20,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2151 kcal/mol

Physical Properties
Molecular Weight: 363.413 g/mol	logS: -2.64057	SlogP: 2.2601	Reactive groups: 0

Topological Properties
Globularity: 0.0579893	Sterimol/B1: 2.25403	Sterimol/B2: 3.31713	Sterimol/B3: 5.22053
Sterimol/B4: 7.01836	Sterimol/L: 17.3122

Surface and Volume Properties
Accessible surface: 589.372	Positive charged surface: 355.046	Negative charged surface: 234.325	Volume: 318.5
Hydrophobic surface: 486.187	Hydrophilic surface: 103.185

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.