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ASINEX-ZINC02290399

 MMsINC code: MMs00267757
Type: Neutral
Formula: C13H25N5O2S
SMILES:   S=C(NC1CCCCC1)NC(CCCNC(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-/m0/s1

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Potential Energy
Epot(MMFF94)=-11.0177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.442 g/mol  logS: -3.01203  SlogP: 0.49967  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.055967  Sterimol/B1: 3.15214  Sterimol/B2: 3.35782  Sterimol/B3: 4.0271
  Sterimol/B4: 8.88107  Sterimol/L: 16.9798 
 
 Surface and Volume Properties
  Accessible surface: 584.951  Positive charged surface: 418.291  Negative charged surface: 166.659  Volume: 301.875
  Hydrophobic surface: 286.718  Hydrophilic surface: 298.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.