MMsINC Database Search


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MMsINC code: MMs00147692

Type: Neutral
Formula: C₁₇H₁₈FN₃O₂S₂

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(NC(=S)Nc2ccc(F)cc2)cc1

InChI:

InChI=1/C17H18FN3O2S2/c18-13-3-5-14(6-4-13)19-17(24)20-15-7-9-16(10-8-15)25(22,23)21-11-1-2-12-21/h3-10H,1-2,11-12H2,(H2,19,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.471 kcal/mol

Physical Properties
Molecular Weight: 379.48 g/mol	logS: -5.22961	SlogP: 3.4191	Reactive groups: 0

Topological Properties
Globularity: 0.066393	Sterimol/B1: 3.66168	Sterimol/B2: 4.05165	Sterimol/B3: 4.10067
Sterimol/B4: 4.93949	Sterimol/L: 18.9007

Surface and Volume Properties
Accessible surface: 600.062	Positive charged surface: 337.737	Negative charged surface: 262.324	Volume: 326.25
Hydrophobic surface: 460.046	Hydrophilic surface: 140.016

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.