MMsINC Database Search


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MMsINC code: MMs01997108

Type: Neutral
Formula: C₁₇H₁₆F₃N₅S₂

SMILES:

S(CCC)c1nnc(n1-c1cc(ccc1)C(F)(F)F)CSc1ncccn1

InChI:

InChI=1/C17H16F3N5S2/c1-2-9-26-16-24-23-14(11-27-15-21-7-4-8-22-15)25(16)13-6-3-5-12(10-13)17(18,19)20/h3-8,10H,2,9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1259 kcal/mol

Physical Properties
Molecular Weight: 411.476 g/mol	logS: -7.03564	SlogP: 5.4484	Reactive groups: 0

Topological Properties
Globularity: 0.0819822	Sterimol/B1: 2.68718	Sterimol/B2: 3.6346	Sterimol/B3: 4.68479
Sterimol/B4: 8.61171	Sterimol/L: 18.7873

Surface and Volume Properties
Accessible surface: 659.304	Positive charged surface: 357.195	Negative charged surface: 302.108	Volume: 348.25
Hydrophobic surface: 402.437	Hydrophilic surface: 256.867

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.