MMsINC Database Search


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MMsINC code: MMs00664290

Type: Neutral
Formula: C₁₈H₁₈FN₅S

SMILES:

S=C(Nc1ncn(n1)Cc1ccccc1F)NCCc1ccccc1

InChI:

InChI=1/C18H18FN5S/c19-16-9-5-4-8-15(16)12-24-13-21-17(23-24)22-18(25)20-11-10-14-6-2-1-3-7-14/h1-9,13H,10-12H2,(H2,20,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6383 kcal/mol

Physical Properties
Molecular Weight: 355.441 g/mol	logS: -5.63133	SlogP: 3.26097	Reactive groups: 0

Topological Properties
Globularity: 0.0473657	Sterimol/B1: 3.09219	Sterimol/B2: 4.36381	Sterimol/B3: 4.3735
Sterimol/B4: 4.50437	Sterimol/L: 19.6102

Surface and Volume Properties
Accessible surface: 636.159	Positive charged surface: 380.503	Negative charged surface: 255.656	Volume: 331.75
Hydrophobic surface: 499.992	Hydrophilic surface: 136.167

Pharmacophoric Properties
Hydrogen bond donors: 2	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.