MMsINC Database Search


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MMsINC code: MMs00935823

Type: Neutral
Formula: C₁₈H₁₄FN₃O₃S

SMILES:

S1CC(=O)N(C12c1c(N(CC(=O)N)C2=O)cccc1)c1ccc(F)cc1

InChI:

InChI=1/C18H14FN3O3S/c19-11-5-7-12(8-6-11)22-16(24)10-26-18(22)13-3-1-2-4-14(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)=109.551 kcal/mol

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

Topological Properties
Globularity: 0.409466	Sterimol/B1: 2.20624	Sterimol/B2: 3.15036	Sterimol/B3: 6.21284
Sterimol/B4: 9.35103	Sterimol/L: 12.3789

Surface and Volume Properties
Accessible surface: 529.983	Positive charged surface: 294.545	Negative charged surface: 235.438	Volume: 315.125
Hydrophobic surface: 344.407	Hydrophilic surface: 185.576

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.