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ENAMINE-ZINC03382656

 MMsINC code: MMs01408001
Type: Neutral
Formula: C17H22N4OS2
SMILES:   s1c2CCC(Cc2cc1-c1nnc(SCC(=O)N)n1CC=C)CC
InChI:   InChI=1/C17H22N4OS2/c1-3-7-21-16(19-20-17(21)23-10-15(18)22)14-9-12-8-11(4-2)5-6-13(12)24-14/h3,9,11H,1,4-8,10H2,2H3,(H2,18,22)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.522 g/mol  logS: -6.70278  SlogP: 3.55124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397619  Sterimol/B1: 2.48005  Sterimol/B2: 2.64175  Sterimol/B3: 4.81717
  Sterimol/B4: 7.27581  Sterimol/L: 19.2684 
 
 Surface and Volume Properties
  Accessible surface: 624.524  Positive charged surface: 404.573  Negative charged surface: 219.951  Volume: 340.25
  Hydrophobic surface: 376.172  Hydrophilic surface: 248.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.