MMsINC Database Search


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MMsINC code: MMs02760461

Type: Neutral
Formula: C₁₄H₁₄F₃N₅O₂S

SMILES:

S(=O)(=O)(c1cnc(nc1N)N1CCCC1)c1ncc(cc1)C(F)(F)F

InChI:

InChI=1/C14H14F3N5O2S/c15-14(16,17)9-3-4-11(19-7-9)25(23,24)10-8-20-13(21-12(10)18)22-5-1-2-6-22/h3-4,7-8H,1-2,5-6H2,(H2,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9187 kcal/mol

Physical Properties
Molecular Weight: 373.359 g/mol	logS: -3.47563	SlogP: 2.2171	Reactive groups: 0

Topological Properties
Globularity: 0.120038	Sterimol/B1: 2.3919	Sterimol/B2: 3.92525	Sterimol/B3: 5.64899
Sterimol/B4: 5.77305	Sterimol/L: 15.8601

Surface and Volume Properties
Accessible surface: 557.37	Positive charged surface: 323.736	Negative charged surface: 233.634	Volume: 291.75
Hydrophobic surface: 298.787	Hydrophilic surface: 258.583

Pharmacophoric Properties
Hydrogen bond donors: 1	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.