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MMsINC code: MMs03219557

Type: Neutral
Formula: C₇H₉Cl₂NO₃S

SMILES:

ClC(Cl)=CSCC(NC(=O)C)C(O)=O

InChI:

InChI=1/C7H9Cl2NO3S/c1-4(11)10-5(7(12)13)2-14-3-6(8)9/h3,5H,2H2,1H3,(H,10,11)(H,12,13)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0692 kcal/mol

Physical Properties
Molecular Weight: 258.125 g/mol	logS: -2.68283	SlogP: 1.6943	Reactive groups: 0

Topological Properties
Globularity: 0.0698535	Sterimol/B1: 2.44784	Sterimol/B2: 2.48769	Sterimol/B3: 3.38463
Sterimol/B4: 7.51348	Sterimol/L: 13.2127

Surface and Volume Properties
Accessible surface: 445.836	Positive charged surface: 182.596	Negative charged surface: 263.24	Volume: 201.875
Hydrophobic surface: 288.755	Hydrophilic surface: 157.081

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

MMs03219558
PUBCHEM-ZINC05167320