MMsINC Database Search


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MMsINC code: MMs00844211

Type: Neutral
Formula: C₁₄H₁₂FN₃S

SMILES:

s1c2ncnc(Nc3cc(F)c(cc3)C)c2cc1C

InChI:

InChI=1/C14H12FN3S/c1-8-3-4-10(6-12(8)15)18-13-11-5-9(2)19-14(11)17-7-16-13/h3-7H,1-2H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2178 kcal/mol

Physical Properties
Molecular Weight: 273.335 g/mol	logS: -5.25309	SlogP: 4.19084	Reactive groups: 0

Topological Properties
Globularity: 0.0260358	Sterimol/B1: 2.59987	Sterimol/B2: 2.82738	Sterimol/B3: 3.57908
Sterimol/B4: 5.51883	Sterimol/L: 15.4152

Surface and Volume Properties
Accessible surface: 486.999	Positive charged surface: 266.768	Negative charged surface: 214.672	Volume: 248.25
Hydrophobic surface: 407.378	Hydrophilic surface: 79.621

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.