MMsINC Database Search


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MMsINC code: MMs03087893

Type: Neutral
Formula: C₁₆H₁₅ClF₃N₃O₄S

SMILES:

Clc1ccc(S(=O)(=O)NCCCNc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1

InChI:

InChI=1/C16H15ClF3N3O4S/c17-11-2-5-13(6-3-11)28(26,27)22-9-1-8-21-15-7-4-12(23(24)25)10-14(15)16(18,19)20/h2-7,10,21-22H,1,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0518 kcal/mol

Physical Properties
Molecular Weight: 437.826 g/mol	logS: -5.5965	SlogP: 4.359	Reactive groups: 0

Topological Properties
Globularity: 0.0455461	Sterimol/B1: 3.1098	Sterimol/B2: 4.07452	Sterimol/B3: 5.09603
Sterimol/B4: 5.73486	Sterimol/L: 18.4908

Surface and Volume Properties
Accessible surface: 640.856	Positive charged surface: 235.323	Negative charged surface: 405.533	Volume: 336
Hydrophobic surface: 374.388	Hydrophilic surface: 266.468

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.