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NCID-ZINC00399465

 MMsINC code: MMs02216066
Type: Neutral
Formula: C9H11ClN2O2S
SMILES:   Clc1nc(SCC)ncc1C(OCC)=O
InChI:   InChI=1/C9H11ClN2O2S/c1-3-14-8(13)6-5-11-9(15-4-2)12-7(6)10/h5H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.1079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.718 g/mol  logS: -3.99258  SlogP: 2.4187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145106  Sterimol/B1: 2.37599  Sterimol/B2: 2.37779  Sterimol/B3: 2.93811
  Sterimol/B4: 5.47188  Sterimol/L: 15.9123 
 
 Surface and Volume Properties
  Accessible surface: 461.449  Positive charged surface: 283.231  Negative charged surface: 178.218  Volume: 214.125
  Hydrophobic surface: 309.451  Hydrophilic surface: 151.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.