MMsINC Database Search


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MMsINC code: MMs00167251

Type: Neutral
Formula: C₁₈H₁₅FN₄O₄S

SMILES:

S(=O)(=O)(Nc1ncnc(OC)c1)c1ccc(NC(=O)c2ccccc2F)cc1

InChI:

InChI=1/C18H15FN4O4S/c1-27-17-10-16(20-11-21-17)23-28(25,26)13-8-6-12(7-9-13)22-18(24)14-4-2-3-5-15(14)19/h2-11H,1H3,(H,22,24)(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8 kcal/mol

Physical Properties
Molecular Weight: 402.406 g/mol	logS: -4.88745	SlogP: 2.6774	Reactive groups: 0

Topological Properties
Globularity: 0.0466916	Sterimol/B1: 2.1055	Sterimol/B2: 2.5598	Sterimol/B3: 4.51524
Sterimol/B4: 9.10069	Sterimol/L: 18.4493

Surface and Volume Properties
Accessible surface: 626.954	Positive charged surface: 367.499	Negative charged surface: 259.456	Volume: 336.75
Hydrophobic surface: 448.427	Hydrophilic surface: 178.527

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.