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COMGENEX-ZINC04955167

 MMsINC code: MMs01171796
Type: Neutral
Formula: C12H19N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C)CCCCC
InChI:   InChI=1/C12H19N3O2S/c1-3-4-5-7-15(10(2)16)9-11(17)14-12-13-6-8-18-12/h6,8H,3-5,7,9H2,1-2H3,(H,13,14,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.369 g/mol  logS: -2.6917  SlogP: 2.1203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628976  Sterimol/B1: 2.50442  Sterimol/B2: 3.36205  Sterimol/B3: 3.38307
  Sterimol/B4: 7.12255  Sterimol/L: 16.7956 
 
 Surface and Volume Properties
  Accessible surface: 529.135  Positive charged surface: 357.757  Negative charged surface: 171.378  Volume: 261.125
  Hydrophobic surface: 404.959  Hydrophilic surface: 124.176
 
 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.