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PUBCHEM-ZINC03607819

 MMsINC code: MMs03020702
Type: Neutral
Formula: C9H14ClN3OS
SMILES:   Clc1sc(nc1)NC(=O)CN(CC)CC
InChI:   InChI=1/C9H14ClN3OS/c1-3-13(4-2)6-8(14)12-9-11-5-7(10)15-9/h5H,3-4,6H2,1-2H3,(H,11,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.75 g/mol  logS: -2.6562  SlogP: 2.0768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795368  Sterimol/B1: 2.44803  Sterimol/B2: 3.27985  Sterimol/B3: 3.5324
  Sterimol/B4: 6.29111  Sterimol/L: 13.7587 
 
 Surface and Volume Properties
  Accessible surface: 459.683  Positive charged surface: 279.481  Negative charged surface: 180.202  Volume: 220.375
  Hydrophobic surface: 345.792  Hydrophilic surface: 113.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03020703
PUBCHEM-ZINC03607819