MMsINC Database Search


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MMsINC code: MMs01850527

Type: Neutral
Formula: C₁₉H₁₅FN₄OS

SMILES:

S(Cc1ccc(F)cc1)c1nnc(n1Cc1occc1)-c1ncccc1

InChI:

InChI=1/C19H15FN4OS/c20-15-8-6-14(7-9-15)13-26-19-23-22-18(17-5-1-2-10-21-17)24(19)12-16-4-3-11-25-16/h1-11H,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5064 kcal/mol

Physical Properties
Molecular Weight: 366.42 g/mol	logS: -6.4792	SlogP: 4.9456	Reactive groups: 0

Topological Properties
Globularity: 0.0545464	Sterimol/B1: 2.27908	Sterimol/B2: 2.70275	Sterimol/B3: 4.17545
Sterimol/B4: 8.30093	Sterimol/L: 18.3537

Surface and Volume Properties
Accessible surface: 611.376	Positive charged surface: 333.377	Negative charged surface: 277.999	Volume: 331.875
Hydrophobic surface: 529.927	Hydrophilic surface: 81.449

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.