MMsINC Database Search


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MMsINC code: MMs01053290

Type: Neutral
Formula: C₁₆H₁₄FN₃S

SMILES:

S(Cc1ccc(F)cc1)c1nc2cccnc2n1CC=C

InChI:

InChI=1/C16H14FN3S/c1-2-10-20-15-14(4-3-9-18-15)19-16(20)21-11-12-5-7-13(17)8-6-12/h2-9H,1,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.243 kcal/mol

Physical Properties
Molecular Weight: 299.373 g/mol	logS: -5.85976	SlogP: 4.5815	Reactive groups: 0

Topological Properties
Globularity: 0.0691803	Sterimol/B1: 2.13906	Sterimol/B2: 3.19447	Sterimol/B3: 3.91482
Sterimol/B4: 8.81008	Sterimol/L: 16.4915

Surface and Volume Properties
Accessible surface: 546.025	Positive charged surface: 324.063	Negative charged surface: 221.962	Volume: 281.5
Hydrophobic surface: 435.076	Hydrophilic surface: 110.949

Pharmacophoric Properties
Hydrogen bond donors: 0	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.