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PUBCHEM-ZINC05851638

 MMsINC code: MMs03417095
Type: Neutral
Formula: C10H19N3O2S
SMILES:   S1CC2NC(NC2C1CCCCC(O)=O)N
InChI:   InChI=1/C10H19N3O2S/c11-10-12-6-5-16-7(9(6)13-10)3-1-2-4-8(14)15/h6-7,9-10,12-13H,1-5,11H2,(H,14,15)/t6-,7-,9-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=-21.5054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.347 g/mol  logS: -0.0249  SlogP: -0.0809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618906  Sterimol/B1: 2.26848  Sterimol/B2: 2.74101  Sterimol/B3: 3.68232
  Sterimol/B4: 6.19131  Sterimol/L: 15.0845 
 
 Surface and Volume Properties
  Accessible surface: 465.587  Positive charged surface: 345.82  Negative charged surface: 119.767  Volume: 230.875
  Hydrophobic surface: 232.441  Hydrophilic surface: 233.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03417096
PUBCHEM-ZINC05851638