MMsINC Database Search


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MMsINC code: MMs02857682

Type: Neutral
Formula: C₆H₁₂ClNO₂S

SMILES:

ClCCCSCC(N)C(O)=O

InChI:

InChI=1/C6H12ClNO2S/c7-2-1-3-11-4-5(8)6(9)10/h5H,1-4,8H2,(H,9,10)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5552 kcal/mol

Physical Properties
Molecular Weight: 197.686 g/mol	logS: -1.23667	SlogP: 0.7604	Reactive groups: 1

Topological Properties
Globularity: 0.0562991	Sterimol/B1: 2.66805	Sterimol/B2: 3.14844	Sterimol/B3: 3.42213
Sterimol/B4: 3.64784	Sterimol/L: 13.8643

Surface and Volume Properties
Accessible surface: 401.111	Positive charged surface: 238.368	Negative charged surface: 162.743	Volume: 172.875
Hydrophobic surface: 159.419	Hydrophilic surface: 241.692

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: no related molecules available.