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MMsINC code: MMs01394133

Type: Tautomer
Formula: C₁₇H₂₀FN₃O₃S

SMILES:

S(=O)(=O)(Nc1ccc(F)cc1)c1cc(ccc1)C(=O)NCCN(C)C

InChI:

InChI=1/C17H20FN3O3S/c1-21(2)11-10-19-17(22)13-4-3-5-16(12-13)25(23,24)20-15-8-6-14(18)7-9-15/h3-9,12,20H,10-11H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5962 kcal/mol

Physical Properties
Molecular Weight: 365.429 g/mol	logS: -3.38572	SlogP: 1.9179	Reactive groups: 0

Topological Properties
Globularity: 0.0722126	Sterimol/B1: 2.12597	Sterimol/B2: 4.38694	Sterimol/B3: 5.98467
Sterimol/B4: 6.14666	Sterimol/L: 18.5704

Surface and Volume Properties
Accessible surface: 613.792	Positive charged surface: 389.172	Negative charged surface: 224.62	Volume: 327.75
Hydrophobic surface: 483.72	Hydrophilic surface: 130.072

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs01394132
ENAMINE-ZINC03358094