MMsINC Database Search


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MMsINC code: MMs02942116

Type: Neutral
Formula: C₁₈H₁₆FN₅O₂S₂

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=S)Nc2ccc(F)cc2C)cc1

InChI:

InChI=1/C18H16FN5O2S2/c1-12-11-13(19)3-8-16(12)23-18(27)22-14-4-6-15(7-5-14)28(25,26)24-17-20-9-2-10-21-17/h2-11H,1H3,(H,20,21,24)(H2,22,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3428 kcal/mol

Physical Properties
Molecular Weight: 417.489 g/mol	logS: -6.09058	SlogP: 3.53382	Reactive groups: 0

Topological Properties
Globularity: 0.0505327	Sterimol/B1: 2.31754	Sterimol/B2: 2.39963	Sterimol/B3: 4.78471
Sterimol/B4: 7.47265	Sterimol/L: 19.073

Surface and Volume Properties
Accessible surface: 634.565	Positive charged surface: 349.514	Negative charged surface: 285.051	Volume: 351.125
Hydrophobic surface: 446.636	Hydrophilic surface: 187.929

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.