MMsINC Database Search


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MMsINC code: MMs03242452

Type: Neutral
Formula: C₁₇H₁₃FN₄O₂S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(\N=C\c2ccc(F)cc2)cc1

InChI:

InChI=1/C17H13FN4O2S/c18-14-4-2-13(3-5-14)12-21-15-6-8-16(9-7-15)25(23,24)22-17-19-10-1-11-20-17/h1-12H,(H,19,20,22)/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.1188 kcal/mol

Physical Properties
Molecular Weight: 356.381 g/mol	logS: -4.77104	SlogP: 3.1671	Reactive groups: 0

Topological Properties
Globularity: 0.0679357	Sterimol/B1: 2.56365	Sterimol/B2: 3.62695	Sterimol/B3: 4.27312
Sterimol/B4: 8.01908	Sterimol/L: 17.5748

Surface and Volume Properties
Accessible surface: 579.574	Positive charged surface: 325.196	Negative charged surface: 254.378	Volume: 307.375
Hydrophobic surface: 448.541	Hydrophilic surface: 131.033

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.