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MMsINC code: MMs01447743

Type: Neutral
Formula: C₁₇H₁₈FN₃O₄S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)CNC(=O)c1ccccc1F

InChI:

InChI=1/C17H18FN3O4S/c18-15-4-2-1-3-14(15)17(23)21-11-16(22)20-10-9-12-5-7-13(8-6-12)26(19,24)25/h1-8H,9-11H2,(H,20,22)(H,21,23)(H2,19,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1027 kcal/mol

Physical Properties
Molecular Weight: 379.412 g/mol	logS: -4.05454	SlogP: 0.56177	Reactive groups: 0

Topological Properties
Globularity: 0.0228667	Sterimol/B1: 2.55048	Sterimol/B2: 3.61744	Sterimol/B3: 3.61813
Sterimol/B4: 6.13374	Sterimol/L: 21.9443

Surface and Volume Properties
Accessible surface: 641.777	Positive charged surface: 351.262	Negative charged surface: 290.515	Volume: 327
Hydrophobic surface: 418.142	Hydrophilic surface: 223.635

Pharmacophoric Properties
Hydrogen bond donors: 3	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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Ions/Tautomers related molecules

MMs01447744
ENAMINE-ZINC03446437