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CHEMDIV-ZINC01056276

 MMsINC code: MMs00861865
Type: Neutral
Formula: C17H20N4OS
SMILES:   s1cc(c2CCCCc12)C(=O)N1CCN(CC1)c1ncccn1
InChI:   InChI=1/C17H20N4OS/c22-16(14-12-23-15-5-2-1-4-13(14)15)20-8-10-21(11-9-20)17-18-6-3-7-19-17/h3,6-7,12H,1-2,4-5,8-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.44 g/mol  logS: -3.54277  SlogP: 2.37924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116391  Sterimol/B1: 2.75775  Sterimol/B2: 3.83022  Sterimol/B3: 4.73559
  Sterimol/B4: 6.43422  Sterimol/L: 15.9547 
 
 Surface and Volume Properties
  Accessible surface: 563.025  Positive charged surface: 422.344  Negative charged surface: 140.681  Volume: 307.75
  Hydrophobic surface: 501.115  Hydrophilic surface: 61.91
 
 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.