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ENAMINE-ZINC03516814

 MMsINC code: MMs01486572
Type: Neutral
Formula: C16H21N5O2S2
SMILES:   s1cccc1-c1nnc(SCC(=O)NC(=O)NC2CCCC2)n1CC
InChI:   InChI=1/C16H21N5O2S2/c1-2-21-14(12-8-5-9-24-12)19-20-16(21)25-10-13(22)18-15(23)17-11-6-3-4-7-11/h5,8-9,11H,2-4,6-7,10H2,1H3,(H2,17,18,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.509 g/mol  logS: -5.49297  SlogP: 3.1534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020099  Sterimol/B1: 2.46728  Sterimol/B2: 2.95489  Sterimol/B3: 3.96715
  Sterimol/B4: 6.99875  Sterimol/L: 21.802 
 
 Surface and Volume Properties
  Accessible surface: 643.082  Positive charged surface: 400.552  Negative charged surface: 242.53  Volume: 344.25
  Hydrophobic surface: 462.603  Hydrophilic surface: 180.479
 
 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.