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MMsINC code: MMs03219526

Type: Neutral
Formula: C₈H₁₄ClNO₃S

SMILES:

ClCCSCCC(NC(=O)C)C(O)=O

InChI:

InChI=1/C8H14ClNO3S/c1-6(11)10-7(8(12)13)2-4-14-5-3-9/h7H,2-5H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1342 kcal/mol

Physical Properties
Molecular Weight: 239.723 g/mol	logS: -1.72524	SlogP: 0.9378	Reactive groups: 1

Topological Properties
Globularity: 0.0579992	Sterimol/B1: 2.17467	Sterimol/B2: 2.70444	Sterimol/B3: 3.37416
Sterimol/B4: 7.67087	Sterimol/L: 13.744

Surface and Volume Properties
Accessible surface: 464.232	Positive charged surface: 260.694	Negative charged surface: 203.538	Volume: 211.5
Hydrophobic surface: 228.712	Hydrophilic surface: 235.52

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

MMs03219527
PUBCHEM-ZINC05167297