MMsINC Database Search


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MMsINC code: MMs01718161

Type: Neutral
Formula: C₁₅H₁₄FN₃S

SMILES:

s1c2c(ncnc2NC(C)C)cc1-c1ccc(F)cc1

InChI:

InChI=1/C15H14FN3S/c1-9(2)19-15-14-12(17-8-18-15)7-13(20-14)10-3-5-11(16)6-4-10/h3-9H,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8724 kcal/mol

Physical Properties
Molecular Weight: 287.362 g/mol	logS: -5.20927	SlogP: 4.3177	Reactive groups: 0

Topological Properties
Globularity: 0.0264128	Sterimol/B1: 2.49376	Sterimol/B2: 2.69831	Sterimol/B3: 4.11022
Sterimol/B4: 7.12484	Sterimol/L: 16.0772

Surface and Volume Properties
Accessible surface: 514.951	Positive charged surface: 297.06	Negative charged surface: 217.891	Volume: 265.375
Hydrophobic surface: 395.936	Hydrophilic surface: 119.015

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.