MMsINC Database Search


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MMsINC code: MMs00675253

Type: Neutral
Formula: C₁₇H₁₂F₂N₂O₂S₂

SMILES:

S1\C(=C\c2ccc(OC(F)F)cc2)\C(=O)N(Cc2cccnc2)C1=S

InChI:

InChI=1/C17H12F2N2O2S2/c18-16(19)23-13-5-3-11(4-6-13)8-14-15(22)21(17(24)25-14)10-12-2-1-7-20-9-12/h1-9,16H,10H2/b14-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9325 kcal/mol

Physical Properties
Molecular Weight: 378.423 g/mol	logS: -4.88196	SlogP: 4.7707	Reactive groups: 0

Topological Properties
Globularity: 0.0608643	Sterimol/B1: 2.52737	Sterimol/B2: 4.67943	Sterimol/B3: 5.29703
Sterimol/B4: 5.3313	Sterimol/L: 17.2448

Surface and Volume Properties
Accessible surface: 568.426	Positive charged surface: 283.936	Negative charged surface: 284.489	Volume: 312.875
Hydrophobic surface: 341.633	Hydrophilic surface: 226.793

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.