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PUBCHEM-ZINC06073429

 MMsINC code: MMs03526181
Type: Neutral
Formula: C13H25N5O2S
SMILES:   S=C(NC1CCCCC1)NC(CCCN=C(N)N)C(O)=O
InChI:   InChI=1/C13H25N5O2S/c14-12(15)16-8-4-7-10(11(19)20)18-13(21)17-9-5-2-1-3-6-9/h9-10H,1-8H2,(H,19,20)(H4,14,15,16)(H2,17,18,21)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=7.14047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.442 g/mol  logS: -3.01203  SlogP: 0.29  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0411186  Sterimol/B1: 3.39157  Sterimol/B2: 4.01548  Sterimol/B3: 4.20604
  Sterimol/B4: 7.38852  Sterimol/L: 17.0096 
 
 Surface and Volume Properties
  Accessible surface: 586.44  Positive charged surface: 428.944  Negative charged surface: 157.497  Volume: 300.875
  Hydrophobic surface: 290.273  Hydrophilic surface: 296.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.