MMsINC Database Search


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MMsINC code: MMs02843665

Type: Neutral
Formula: C₇H₁₂ClNO₃S

SMILES:

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

InChI:

InChI=1/C7H12ClNO3S/c1-5(10)9-6(7(11)12)4-13-3-2-8/h6H,2-4H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8988 kcal/mol

Physical Properties
Molecular Weight: 225.696 g/mol	logS: -1.52347	SlogP: 0.5477	Reactive groups: 1

Topological Properties
Globularity: 0.0684865	Sterimol/B1: 2.22863	Sterimol/B2: 2.5849	Sterimol/B3: 3.34027
Sterimol/B4: 7.59703	Sterimol/L: 13.1482

Surface and Volume Properties
Accessible surface: 431.782	Positive charged surface: 240.269	Negative charged surface: 191.512	Volume: 194
Hydrophobic surface: 204.997	Hydrophilic surface: 226.785

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

MMs02843666
PUBCHEM-ZINC02001466