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ENAMINE-ZINC06842774

 MMsINC code: MMs01703431
Type: Neutral
Formula: C19H26N6OS2
SMILES:   s1c2CC(CCc2c2c1N=C(SCc1nnnn1CCCC)N(CC)C2=O)C
InChI:   InChI=1/C19H26N6OS2/c1-4-6-9-25-15(21-22-23-25)11-27-19-20-17-16(18(26)24(19)5-2)13-8-7-12(3)10-14(13)28-17/h12H,4-11H2,1-3H3/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.6706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.59 g/mol  logS: -5.51806  SlogP: 4.58884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633653  Sterimol/B1: 2.09845  Sterimol/B2: 2.75265  Sterimol/B3: 5.24222
  Sterimol/B4: 10.964  Sterimol/L: 17.564 
 
 Surface and Volume Properties
  Accessible surface: 693.657  Positive charged surface: 441.28  Negative charged surface: 217.436  Volume: 390
  Hydrophobic surface: 531.937  Hydrophilic surface: 161.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.