MMsINC Database Search


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MMsINC code: MMs00965145

Type: Neutral
Formula: C₁₈H₁₈FN₃O₃S

SMILES:

S(=O)(=O)(N1CCC(=CC1)C(=O)NCc1cccnc1)c1ccc(F)cc1

InChI:

InChI=1/C18H18FN3O3S/c19-16-3-5-17(6-4-16)26(24,25)22-10-7-15(8-11-22)18(23)21-13-14-2-1-9-20-12-14/h1-7,9,12H,8,10-11,13H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.504 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -2.82192	SlogP: 2.1243	Reactive groups: 0

Topological Properties
Globularity: 0.132649	Sterimol/B1: 3.95723	Sterimol/B2: 4.1252	Sterimol/B3: 4.26663
Sterimol/B4: 7.06261	Sterimol/L: 15.2677

Surface and Volume Properties
Accessible surface: 601.3	Positive charged surface: 361.005	Negative charged surface: 240.295	Volume: 331
Hydrophobic surface: 466.847	Hydrophilic surface: 134.453

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.