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ENAMINE-ZINC03532925

 MMsINC code: MMs01494675
Type: Neutral
Formula: C17H23N5O2S2
SMILES:   s1cccc1-c1nnc(SCC(=O)NC(=O)NC2CCCCC2)n1CC
InChI:   InChI=1/C17H23N5O2S2/c1-2-22-15(13-9-6-10-25-13)20-21-17(22)26-11-14(23)19-16(24)18-12-7-4-3-5-8-12/h6,9-10,12H,2-5,7-8,11H2,1H3,(H2,18,19,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.536 g/mol  logS: -6.00819  SlogP: 3.5435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159972  Sterimol/B1: 2.44694  Sterimol/B2: 2.97959  Sterimol/B3: 3.44845
  Sterimol/B4: 6.94603  Sterimol/L: 22.6717 
 
 Surface and Volume Properties
  Accessible surface: 663.222  Positive charged surface: 424.489  Negative charged surface: 238.733  Volume: 358
  Hydrophobic surface: 481.662  Hydrophilic surface: 181.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.