MMsINC Database Search


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MMsINC code: MMs03782128

Type: Neutral
Formula: C₁₁H₁₂F₂N₂O₄S

SMILES:

S1C(CO)C(O)CC1N1C=C(C=C(F)F)C(=O)NC1=O

InChI:

InChI=1/C11H12F2N2O4S/c12-8(13)1-5-3-15(11(19)14-10(5)18)9-2-6(17)7(4-16)20-9/h1,3,6-7,9,16-17H,2,4H2,(H,14,18,19)/t6-,7+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4346 kcal/mol

Physical Properties
Molecular Weight: 306.289 g/mol	logS: -2.4095	SlogP: 0.4962	Reactive groups: 0

Topological Properties
Globularity: 0.123896	Sterimol/B1: 2.92647	Sterimol/B2: 3.81735	Sterimol/B3: 3.90982
Sterimol/B4: 4.97952	Sterimol/L: 14.0774

Surface and Volume Properties
Accessible surface: 471.43	Positive charged surface: 278.88	Negative charged surface: 192.55	Volume: 238.875
Hydrophobic surface: 234.51	Hydrophilic surface: 236.92

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.