MMsINC Database Search


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MMsINC code: MMs02585369

Type: Neutral
Formula: C₁₇H₁₂FN₃O₂S₂

SMILES:

S1\C(=C\c2ccc(F)cc2)\C(=O)N(CC(=O)Nc2cccnc2)C1=S

InChI:

InChI=1/C17H12FN3O2S2/c18-12-5-3-11(4-6-12)8-14-16(23)21(17(24)25-14)10-15(22)20-13-2-1-7-19-9-13/h1-9H,10H2,(H,20,22)/b14-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.04 kcal/mol

Physical Properties
Molecular Weight: 373.432 g/mol	logS: -5.27122	SlogP: 3.0606	Reactive groups: 0

Topological Properties
Globularity: 0.0681231	Sterimol/B1: 2.39359	Sterimol/B2: 3.50896	Sterimol/B3: 5.12964
Sterimol/B4: 6.4402	Sterimol/L: 18.2851

Surface and Volume Properties
Accessible surface: 584.957	Positive charged surface: 297.235	Negative charged surface: 287.722	Volume: 315.125
Hydrophobic surface: 398.936	Hydrophilic surface: 186.021

Pharmacophoric Properties
Hydrogen bond donors: 1	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.