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COMGENEX-ZINC05100772

 MMsINC code: MMs01175791
Type: Neutral
Formula: C13H22N4O2S
SMILES:   s1ccnc1NC(=O)CN(CCCCC)C(=O)N(C)C
InChI:   InChI=1/C13H22N4O2S/c1-4-5-6-8-17(13(19)16(2)3)10-11(18)15-12-14-7-9-20-12/h7,9H,4-6,8,10H2,1-3H3,(H,14,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.411 g/mol  logS: -2.41957  SlogP: 2.2554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752109  Sterimol/B1: 3.0847  Sterimol/B2: 3.49296  Sterimol/B3: 3.549
  Sterimol/B4: 7.32774  Sterimol/L: 17.0852 
 
 Surface and Volume Properties
  Accessible surface: 566.695  Positive charged surface: 419.121  Negative charged surface: 147.575  Volume: 285.625
  Hydrophobic surface: 450.2  Hydrophilic surface: 116.495
 
 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.