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PUBCHEM-ZINC06385188

 MMsINC code: MMs03699421
Type: Neutral
Formula: C18H21N5OS
SMILES:   S1CCN(CC1)c1nc2N(c3ncccc3C(=O)Nc2c(c1)C)CC
InChI:   InChI=1/C18H21N5OS/c1-3-23-16-13(5-4-6-19-16)18(24)21-15-12(2)11-14(20-17(15)23)22-7-9-25-10-8-22/h4-6,11H,3,7-10H2,1-2H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.466 g/mol  logS: -3.43395  SlogP: 3.06192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219548  Sterimol/B1: 2.30542  Sterimol/B2: 3.35413  Sterimol/B3: 7.06678
  Sterimol/B4: 7.60108  Sterimol/L: 14.2679 
 
 Surface and Volume Properties
  Accessible surface: 585.54  Positive charged surface: 406.697  Negative charged surface: 178.843  Volume: 331.75
  Hydrophobic surface: 435.544  Hydrophilic surface: 149.996
 
 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: no related molecules available.