MMsINC Database Search


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MMsINC code: MMs01725243

Type: Neutral
Formula: C₁₂H₁₅Cl₂NO₅S

SMILES:

ClC(Cl)C(=O)NC(C(O)c1ccc(S(=O)(=O)C)cc1)CO

InChI:

InChI=1/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1819 kcal/mol

Physical Properties
Molecular Weight: 356.226 g/mol	logS: -2.67791	SlogP: 0.9197	Reactive groups: 0

Topological Properties
Globularity: 0.113525	Sterimol/B1: 2.82171	Sterimol/B2: 3.94595	Sterimol/B3: 4.29454
Sterimol/B4: 6.42769	Sterimol/L: 13.9199

Surface and Volume Properties
Accessible surface: 522.56	Positive charged surface: 244.418	Negative charged surface: 278.143	Volume: 285.5
Hydrophobic surface: 243.696	Hydrophilic surface: 278.864

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.