MMsINC Database Search


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MMsINC code: MMs03219531

Type: Neutral
Formula: C₇H₉Cl₂NO₃S

SMILES:

Cl\C(\SCC(NC(=O)C)C(O)=O)=C\Cl

InChI:

InChI=1/C7H9Cl2NO3S/c1-4(11)10-5(7(12)13)3-14-6(9)2-8/h2,5H,3H2,1H3,(H,10,11)(H,12,13)/b6-2+/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4723 kcal/mol

Physical Properties
Molecular Weight: 258.125 g/mol	logS: -2.68283	SlogP: 1.8032	Reactive groups: 0

Topological Properties
Globularity: 0.0684494	Sterimol/B1: 2.31114	Sterimol/B2: 2.70969	Sterimol/B3: 3.37256
Sterimol/B4: 7.44821	Sterimol/L: 13.2903

Surface and Volume Properties
Accessible surface: 437.349	Positive charged surface: 178.61	Negative charged surface: 258.739	Volume: 201.25
Hydrophobic surface: 272.781	Hydrophilic surface: 164.568

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03219532
PUBCHEM-ZINC05167302