MMsINC Database Search


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MMsINC code: MMs02153238

Type: Neutral
Formula: C₁₅H₁₀F₃N₃S₂

SMILES:

s1ncnc1-c1ccc(cc1)CSc1ncc(cc1)C(F)(F)F

InChI:

InChI=1/C15H10F3N3S2/c16-15(17,18)12-5-6-13(19-7-12)22-8-10-1-3-11(4-2-10)14-20-9-21-23-14/h1-7,9H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0593 kcal/mol

Physical Properties
Molecular Weight: 353.392 g/mol	logS: -6.30598	SlogP: 5.4891	Reactive groups: 0

Topological Properties
Globularity: 0.0403188	Sterimol/B1: 2.41082	Sterimol/B2: 3.37073	Sterimol/B3: 4.24448
Sterimol/B4: 4.78135	Sterimol/L: 18.9827

Surface and Volume Properties
Accessible surface: 557.817	Positive charged surface: 295.254	Negative charged surface: 262.563	Volume: 287
Hydrophobic surface: 331.094	Hydrophilic surface: 226.723

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.