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IBS-ZINC04603808

 MMsINC code: MMs01887286
Type: Tautomer
Formula: C16H24N4O3S
SMILES:   s1cccc1CC(=O)NN\C(=C\C(=O)NCCN1CCOCC1)\C
InChI:   InChI=1/C16H24N4O3S/c1-13(18-19-16(22)12-14-3-2-10-24-14)11-15(21)17-4-5-20-6-8-23-9-7-20/h2-3,10-11,18H,4-9,12H2,1H3,(H,17,21)(H,19,22)/b13-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.459 g/mol  logS: -2.03711  SlogP: 0.26357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201364  Sterimol/B1: 2.18042  Sterimol/B2: 3.02799  Sterimol/B3: 4.17223
  Sterimol/B4: 7.46598  Sterimol/L: 21.3831 
 
 Surface and Volume Properties
  Accessible surface: 656.058  Positive charged surface: 447.767  Negative charged surface: 208.291  Volume: 331.75
  Hydrophobic surface: 537.882  Hydrophilic surface: 118.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs01887285
IBS-ZINC04603808