MMsINC Database Search


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MMsINC code: MMs01068584

Type: Neutral
Formula: C₁₈H₁₄FN₃O₃S

SMILES:

S1CC(=O)N(C12c1c(N(CC(=O)N)C2=O)cccc1)c1cc(F)ccc1

InChI:

InChI=1/C18H14FN3O3S/c19-11-4-3-5-12(8-11)22-16(24)10-26-18(22)13-6-1-2-7-14(13)21(17(18)25)9-15(20)23/h1-8H,9-10H2,(H2,20,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.084 kcal/mol

Physical Properties
Molecular Weight: 371.392 g/mol	logS: -5.26404	SlogP: 1.9019	Reactive groups: 0

Topological Properties
Globularity: 0.406984	Sterimol/B1: 2.20088	Sterimol/B2: 3.24125	Sterimol/B3: 6.18567
Sterimol/B4: 9.6309	Sterimol/L: 12.365

Surface and Volume Properties
Accessible surface: 530.118	Positive charged surface: 294.841	Negative charged surface: 235.278	Volume: 316
Hydrophobic surface: 344.595	Hydrophilic surface: 185.523

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.