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ASINEX-ZINC04521214

 MMsINC code: MMs00348492
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-/m1/s1

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Potential Energy
Epot(MMFF94)=47.1364 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: 0.0425728  Sterimol/B1: 2.29444  Sterimol/B2: 2.99489  Sterimol/B3: 3.17126
  Sterimol/B4: 5.73148  Sterimol/L: 16.4017 
 
 Surface and Volume Properties
  Accessible surface: 485.287  Positive charged surface: 350.052  Negative charged surface: 135.236  Volume: 233.375
  Hydrophobic surface: 206.215  Hydrophilic surface: 279.072
 
 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.