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ENAMINE-ZINC04205617

 MMsINC code: MMs01533790
Type: Neutral
Formula: C9H10ClNO2S
SMILES:   ClCC(=O)c1sc(cc1)CNC(=O)C
InChI:   InChI=1/C9H10ClNO2S/c1-6(12)11-5-7-2-3-9(14-7)8(13)4-10/h2-3H,4-5H2,1H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.1739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.703 g/mol  logS: -2.56815  SlogP: 2.0721  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0716446  Sterimol/B1: 2.39898  Sterimol/B2: 2.73206  Sterimol/B3: 4.21502
  Sterimol/B4: 4.93279  Sterimol/L: 14.9481 
 
 Surface and Volume Properties
  Accessible surface: 433.542  Positive charged surface: 210.381  Negative charged surface: 223.161  Volume: 199
  Hydrophobic surface: 265.648  Hydrophilic surface: 167.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.