MMsINC Database Search


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MMsINC code: MMs02153692

Type: Neutral
Formula: C₁₉H₁₄F₂N₄S

SMILES:

S(Cc1cc(F)cc(F)c1)c1nnc(n1C)-c1cc2c(nccc2)cc1

InChI:

InChI=1/C19H14F2N4S/c1-25-18(14-4-5-17-13(9-14)3-2-6-22-17)23-24-19(25)26-11-12-7-15(20)10-16(21)8-12/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8319 kcal/mol

Physical Properties
Molecular Weight: 368.411 g/mol	logS: -7.13259	SlogP: 5.2264	Reactive groups: 0

Topological Properties
Globularity: 0.0290627	Sterimol/B1: 2.56155	Sterimol/B2: 3.33119	Sterimol/B3: 4.18694
Sterimol/B4: 5.97124	Sterimol/L: 20.1079

Surface and Volume Properties
Accessible surface: 599.227	Positive charged surface: 326.358	Negative charged surface: 268.21	Volume: 323.25
Hydrophobic surface: 505.209	Hydrophilic surface: 94.018

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.