MMsINC Database Search


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MMsINC code: MMs01730920

Type: Neutral
Formula: C₁₈H₁₃FN₄S

SMILES:

S(Cc1ccc(F)cc1)c1ncnc2n(ncc12)-c1ccccc1

InChI:

InChI=1/C18H13FN4S/c19-14-8-6-13(7-9-14)11-24-18-16-10-22-23(17(16)20-12-21-18)15-4-2-1-3-5-15/h1-10,12H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.506 kcal/mol

Physical Properties
Molecular Weight: 336.394 g/mol	logS: -6.44837	SlogP: 4.5133	Reactive groups: 0

Topological Properties
Globularity: 0.0331588	Sterimol/B1: 3.56512	Sterimol/B2: 3.67684	Sterimol/B3: 4.13886
Sterimol/B4: 4.42049	Sterimol/L: 19.5426

Surface and Volume Properties
Accessible surface: 579.04	Positive charged surface: 325.811	Negative charged surface: 247.206	Volume: 305.125
Hydrophobic surface: 485.28	Hydrophilic surface: 93.76

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.