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COMGENEX-ZINC04876127

 MMsINC code: MMs01165392
Type: Neutral
Formula: C14H22N4O2S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)C1CC1)CCN(C)C)C
InChI:   InChI=1/C14H22N4O2S/c1-10-9-21-14(15-10)16-12(19)8-18(7-6-17(2)3)13(20)11-4-5-11/h9,11H,4-8H2,1-3H3,(H,15,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.422 g/mol  logS: -1.64506  SlogP: 1.19022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064693  Sterimol/B1: 2.74675  Sterimol/B2: 3.38905  Sterimol/B3: 4.11205
  Sterimol/B4: 8.379  Sterimol/L: 16.5537 
 
 Surface and Volume Properties
  Accessible surface: 586.389  Positive charged surface: 419.265  Negative charged surface: 167.124  Volume: 301.625
  Hydrophobic surface: 458.308  Hydrophilic surface: 128.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01165393
COMGENEX-ZINC04876127