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MMsINC code: MMs02827167

Type: Neutral
Formula: C₈H₁₄ClNO₃S

SMILES:

ClCCSCC(NC(=O)C)C(OC)=O

InChI:

InChI=1/C8H14ClNO3S/c1-6(11)10-7(8(12)13-2)5-14-4-3-9/h7H,3-5H2,1-2H3,(H,10,11)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.375 kcal/mol

Physical Properties
Molecular Weight: 239.723 g/mol	logS: -1.9358	SlogP: 0.6361	Reactive groups: 1

Topological Properties
Globularity: 0.0666024	Sterimol/B1: 2.10348	Sterimol/B2: 2.5756	Sterimol/B3: 3.40613
Sterimol/B4: 9.02448	Sterimol/L: 13.6932

Surface and Volume Properties
Accessible surface: 465.207	Positive charged surface: 291.403	Negative charged surface: 173.804	Volume: 213.125
Hydrophobic surface: 293.821	Hydrophilic surface: 171.386

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.