MMsINC Database Search


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MMsINC code: MMs00340279

Type: Neutral
Formula: C₁₈H₁₅FN₄O₂S

SMILES:

S(=O)(=O)(Nc1nc(ccn1)\C=C\c1ccccc1F)c1ccc(N)cc1

InChI:

InChI=1/C18H15FN4O2S/c19-17-4-2-1-3-13(17)5-8-15-11-12-21-18(22-15)23-26(24,25)16-9-6-14(20)7-10-16/h1-12H,20H2,(H,21,22,23)/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2088 kcal/mol

Physical Properties
Molecular Weight: 370.408 g/mol	logS: -4.96738	SlogP: 3.1691	Reactive groups: 0

Topological Properties
Globularity: 0.124519	Sterimol/B1: 3.44566	Sterimol/B2: 4.55347	Sterimol/B3: 5.08148
Sterimol/B4: 6.48358	Sterimol/L: 17.027

Surface and Volume Properties
Accessible surface: 609.697	Positive charged surface: 322.78	Negative charged surface: 286.917	Volume: 323.625
Hydrophobic surface: 437.83	Hydrophilic surface: 171.867

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.