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ASINEX-ZINC04521215

 MMsINC code: MMs00348493
Type: Neutral
Formula: C10H18N4O2S
SMILES:   S1CC2NC(=O)NC2C1CCCCC(=O)NN
InChI:   InChI=1/C10H18N4O2S/c11-14-8(15)4-2-1-3-7-9-6(5-17-7)12-10(16)13-9/h6-7,9H,1-5,11H2,(H,14,15)(H2,12,13,16)/t6-,7-,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.346 g/mol  logS: -1.63961  SlogP: -0.2979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347971  Sterimol/B1: 2.31498  Sterimol/B2: 2.52262  Sterimol/B3: 3.29628
  Sterimol/B4: 6.18423  Sterimol/L: 16.445 
 
 Surface and Volume Properties
  Accessible surface: 483.644  Positive charged surface: 347.821  Negative charged surface: 135.824  Volume: 234
  Hydrophobic surface: 201.317  Hydrophilic surface: 282.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.