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MMsINC code: MMs02260067

Type: Neutral
Formula: C₇H₁₁Cl₂NO₃S

SMILES:

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

InChI:

InChI=1/C7H11Cl2NO3S/c1-14-3-2-4(7(12)13)10-6(11)5(8)9/h4-5H,2-3H2,1H3,(H,10,11)(H,12,13)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0886 kcal/mol

Physical Properties
Molecular Weight: 260.141 g/mol	logS: -2.36389	SlogP: 1.5325	Reactive groups: 0

Topological Properties
Globularity: 0.0876953	Sterimol/B1: 2.96957	Sterimol/B2: 3.14238	Sterimol/B3: 4.72457
Sterimol/B4: 6.02812	Sterimol/L: 12.54

Surface and Volume Properties
Accessible surface: 447.282	Positive charged surface: 191.707	Negative charged surface: 255.575	Volume: 209
Hydrophobic surface: 163.595	Hydrophilic surface: 283.687

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

MMs02260068
NCID-ZINC01608638