MMsINC Database Search


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MMsINC code: MMs01993156

Type: Neutral
Formula: C₁₅H₁₀F₃N₃O₅S

SMILES:

S(CC(=O)Nc1cc(ccc1)C(F)(F)F)c1ccc([N+](=O)[O-])cc1[N+](=O)[O
-]

InChI:

InChI=1/C15H10F3N3O5S/c16-15(17,18)9-2-1-3-10(6-9)19-14(22)8-27-13-5-4-11(20(23)24)7-12(13)21(25)26/h1-7H,8H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.693 kcal/mol

Physical Properties
Molecular Weight: 401.321 g/mol	logS: -7.03972	SlogP: 4.5641	Reactive groups: 0

Topological Properties
Globularity: 0.0183061	Sterimol/B1: 2.14372	Sterimol/B2: 2.75668	Sterimol/B3: 4.17533
Sterimol/B4: 6.84408	Sterimol/L: 18.344

Surface and Volume Properties
Accessible surface: 578.73	Positive charged surface: 192.861	Negative charged surface: 385.869	Volume: 300
Hydrophobic surface: 258.194	Hydrophilic surface: 320.536

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.