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PUBCHEM-ZINC05789258

 MMsINC code: MMs03385656
Type: Neutral
Formula: C10H20N4O4S
SMILES:   S1(=O)(=O)CC(NC(CCCN=C(N)N)C(O)=O)CC1
InChI:   InChI=1/C10H20N4O4S/c11-10(12)13-4-1-2-8(9(15)16)14-7-3-5-19(17,18)6-7/h7-8,14H,1-6H2,(H,15,16)(H4,11,12,13)/t7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=7.38726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.36 g/mol  logS: -0.53918  SlogP: -1.7301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580736  Sterimol/B1: 2.59315  Sterimol/B2: 2.91961  Sterimol/B3: 4.23135
  Sterimol/B4: 7.52565  Sterimol/L: 15.465 
 
 Surface and Volume Properties
  Accessible surface: 524.103  Positive charged surface: 352.571  Negative charged surface: 171.532  Volume: 255.25
  Hydrophobic surface: 214.591  Hydrophilic surface: 309.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03385657
PUBCHEM-ZINC05789258