MMsINC Database Search


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MMsINC code: MMs03331710

Type: Neutral
Formula: C₁₆H₁₅FN₄OS

SMILES:

S=C(N\N=C(/C)\c1ccc(NC(=O)c2ccc(F)cc2)cc1)N

InChI:

InChI=1/C16H15FN4OS/c1-10(20-21-16(18)23)11-4-8-14(9-5-11)19-15(22)12-2-6-13(17)7-3-12/h2-9H,1H3,(H,19,22)(H3,18,21,23)/b20-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1023 kcal/mol

Physical Properties
Molecular Weight: 330.387 g/mol	logS: -5.14209	SlogP: 2.6352	Reactive groups: 0

Topological Properties
Globularity: 0.0500845	Sterimol/B1: 2.10638	Sterimol/B2: 2.80386	Sterimol/B3: 4.57007
Sterimol/B4: 8.28188	Sterimol/L: 17.5494

Surface and Volume Properties
Accessible surface: 574.134	Positive charged surface: 285.886	Negative charged surface: 288.249	Volume: 297.75
Hydrophobic surface: 377.537	Hydrophilic surface: 196.597

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