MMsINC Database Search


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MMsINC code: MMs01659970

Type: Neutral
Formula: C₁₇H₁₃F₂N₃O₂S

SMILES:

S(CC(=O)NC)C1=Nc2c(cccc2)C(=O)N1c1ccc(F)cc1F

InChI:

InChI=1/C17H13F2N3O2S/c1-20-15(23)9-25-17-21-13-5-3-2-4-11(13)16(24)22(17)14-7-6-10(18)8-12(14)19/h2-8H,9H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8146 kcal/mol

Physical Properties
Molecular Weight: 361.372 g/mol	logS: -5.71969	SlogP: 3.0919	Reactive groups: 0

Topological Properties
Globularity: 0.0703141	Sterimol/B1: 3.63144	Sterimol/B2: 3.86141	Sterimol/B3: 5.85534
Sterimol/B4: 8.49773	Sterimol/L: 14.7048

Surface and Volume Properties
Accessible surface: 579.904	Positive charged surface: 333.538	Negative charged surface: 246.366	Volume: 305.375
Hydrophobic surface: 468.908	Hydrophilic surface: 110.996

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.