MMsINC Database Search


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MMsINC code: MMs02103233

Type: Neutral
Formula: C₁₆H₁₃FN₄O₂S

SMILES:

S(=O)(=O)(Nc1nc(ccn1)-c1ccc(F)cc1)c1ccc(N)cc1

InChI:

InChI=1/C16H13FN4O2S/c17-12-3-1-11(2-4-12)15-9-10-19-16(20-15)21-24(22,23)14-7-5-13(18)6-8-14/h1-10H,18H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.5979 kcal/mol

Physical Properties
Molecular Weight: 344.37 g/mol	logS: -4.96236	SlogP: 2.6657	Reactive groups: 0

Topological Properties
Globularity: 0.154186	Sterimol/B1: 2.96475	Sterimol/B2: 4.62323	Sterimol/B3: 5.29456
Sterimol/B4: 5.83839	Sterimol/L: 15.3797

Surface and Volume Properties
Accessible surface: 547.255	Positive charged surface: 287.864	Negative charged surface: 253.855	Volume: 290.625
Hydrophobic surface: 379.35	Hydrophilic surface: 167.905

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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Ions/Tautomers related molecules: no related molecules available.