MMsINC Database Search


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MMsINC code: MMs01013718

Type: Neutral
Formula: C₁₆H₁₄FN₃O₂S

SMILES:

S1CC(=O)N(c2cccnc12)CC(=O)NCc1cc(F)ccc1

InChI:

InChI=1/C16H14FN3O2S/c17-12-4-1-3-11(7-12)8-19-14(21)9-20-13-5-2-6-18-16(13)23-10-15(20)22/h1-7H,8-10H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0865 kcal/mol

Physical Properties
Molecular Weight: 331.371 g/mol	logS: -3.93979	SlogP: 2.2422	Reactive groups: 0

Topological Properties
Globularity: 0.0367548	Sterimol/B1: 2.84648	Sterimol/B2: 3.44971	Sterimol/B3: 4.02961
Sterimol/B4: 6.06605	Sterimol/L: 16.1667

Surface and Volume Properties
Accessible surface: 556.153	Positive charged surface: 317.474	Negative charged surface: 238.68	Volume: 290.125
Hydrophobic surface: 407.81	Hydrophilic surface: 148.343

Pharmacophoric Properties
Hydrogen bond donors: 1	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.