MMsINC Database Search


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MMsINC code: MMs01333867

Type: Neutral
Formula: C₁₅H₂₁F₂N₃S₂

SMILES:

S(C(F)F)c1ccc(NC(=S)NN2C(CCCC2C)C)cc1

InChI:

InChI=1/C15H21F2N3S2/c1-10-4-3-5-11(2)20(10)19-15(21)18-12-6-8-13(9-7-12)22-14(16)17/h6-11,14H,3-5H2,1-2H3,(H2,18,19,21)/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9717 kcal/mol

Physical Properties
Molecular Weight: 345.482 g/mol	logS: -4.74997	SlogP: 4.8855	Reactive groups: 0

Topological Properties
Globularity: 0.0956121	Sterimol/B1: 2.59656	Sterimol/B2: 3.88523	Sterimol/B3: 4.72403
Sterimol/B4: 5.60017	Sterimol/L: 16.2496

Surface and Volume Properties
Accessible surface: 554.929	Positive charged surface: 300.79	Negative charged surface: 254.139	Volume: 310.375
Hydrophobic surface: 345.425	Hydrophilic surface: 209.504

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.