MMsINC Database Search


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MMsINC code: MMs00514740

Type: Neutral
Formula: C₁₅H₁₀ClF₃N₂O₃S

SMILES:

Clc1cc(NC(=O)CSc2ccc(cc2[N+](=O)[O-])C(F)(F)F)ccc1

InChI:

InChI=1/C15H10ClF3N2O3S/c16-10-2-1-3-11(7-10)20-14(22)8-25-13-5-4-9(15(17,18)19)6-12(13)21(23)24/h1-7H,8H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.833 kcal/mol

Physical Properties
Molecular Weight: 390.769 g/mol	logS: -6.98378	SlogP: 5.3093	Reactive groups: 0

Topological Properties
Globularity: 0.0153827	Sterimol/B1: 2.12481	Sterimol/B2: 3.76898	Sterimol/B3: 4.10216
Sterimol/B4: 5.20062	Sterimol/L: 18.1619

Surface and Volume Properties
Accessible surface: 575.681	Positive charged surface: 193.777	Negative charged surface: 381.904	Volume: 296.25
Hydrophobic surface: 334.523	Hydrophilic surface: 241.158

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.