MMsINC Database Search


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MMsINC code: MMs01395140

Type: Neutral
Formula: C₁₂H₁₄F₂N₂O₄S

SMILES:

S(=O)(=O)(C(F)F)c1ccc(cc1)C(=O)NCCNC(=O)C

InChI:

InChI=1/C12H14F2N2O4S/c1-8(17)15-6-7-16-11(18)9-2-4-10(5-3-9)21(19,20)12(13)14/h2-5,12H,6-7H2,1H3,(H,15,17)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.326 kcal/mol

Physical Properties
Molecular Weight: 320.316 g/mol	logS: -1.9355	SlogP: 0.9687	Reactive groups: 0

Topological Properties
Globularity: 0.0250853	Sterimol/B1: 3.16152	Sterimol/B2: 3.37278	Sterimol/B3: 3.40917
Sterimol/B4: 4.67642	Sterimol/L: 18.0406

Surface and Volume Properties
Accessible surface: 532.91	Positive charged surface: 271.775	Negative charged surface: 261.135	Volume: 258.875
Hydrophobic surface: 299.67	Hydrophilic surface: 233.24

Pharmacophoric Properties
Hydrogen bond donors: 2	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.