MMsINC Database Search


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MMsINC code: MMs03258084

Type: Neutral
Formula: C₁₇H₁₃FN₂O₃S

SMILES:

S(C)c1nc2c(n1C(=O)c1ccc(F)cc1)cc1OCCOc1c2

InChI:

InChI=1/C17H13FN2O3S/c1-24-17-19-12-8-14-15(23-7-6-22-14)9-13(12)20(17)16(21)10-2-4-11(18)5-3-10/h2-5,8-9H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3532 kcal/mol

Physical Properties
Molecular Weight: 344.366 g/mol	logS: -6.02152	SlogP: 3.357	Reactive groups: 0

Topological Properties
Globularity: 0.115433	Sterimol/B1: 2.17002	Sterimol/B2: 4.05742	Sterimol/B3: 4.47926
Sterimol/B4: 9.61193	Sterimol/L: 13.9649

Surface and Volume Properties
Accessible surface: 554.972	Positive charged surface: 312.937	Negative charged surface: 242.035	Volume: 298.25
Hydrophobic surface: 453.182	Hydrophilic surface: 101.79

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.