MMsINC Database Search


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MMsINC code: MMs03219544

Type: Ionized
Formula: C₇H₈Cl₂F₂NO₃S-

SMILES:

ClC(Cl)(SCC(NC(=O)C)C(=O)[O-])C(F)F

InChI:

InChI=1/C7H9Cl2F2NO3S/c1-3(13)12-4(5(14)15)2-16-7(8,9)6(10)11/h4,6H,2H2,1H3,(H,12,13)(H,14,15)/p-1/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8992 kcal/mol

Physical Properties
Molecular Weight: 295.113 g/mol	logS: -3.18923	SlogP: 1.2105	Reactive groups: 0

Topological Properties
Globularity: 0.106787	Sterimol/B1: 2.51402	Sterimol/B2: 3.67761	Sterimol/B3: 3.8645
Sterimol/B4: 7.44387	Sterimol/L: 12.0964

Surface and Volume Properties
Accessible surface: 446.062	Positive charged surface: 149.563	Negative charged surface: 296.499	Volume: 212.625
Hydrophobic surface: 132.558	Hydrophilic surface: 313.504

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs03219543
PUBCHEM-ZINC05167309