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NCID-ZINC01626581

 MMsINC code: MMs02273031
Type: Neutral
Formula: C5H10ClNO2S
SMILES:   ClCCNC(SCCO)=O
InChI:   InChI=1/C5H10ClNO2S/c6-1-2-7-5(9)10-4-3-8/h8H,1-4H2,(H,7,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.00994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.659 g/mol  logS: -1.37369  SlogP: 0.6603  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0284173  Sterimol/B1: 2.37487  Sterimol/B2: 2.3757  Sterimol/B3: 2.60806
  Sterimol/B4: 3.58551  Sterimol/L: 14.5017 
 
 Surface and Volume Properties
  Accessible surface: 382.487  Positive charged surface: 228.809  Negative charged surface: 153.678  Volume: 157.625
  Hydrophobic surface: 168.003  Hydrophilic surface: 214.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.