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PUBCHEM-ZINC02961756

 MMsINC code: MMs02967809
Type: Neutral
Formula: C16H16N4O4S2
SMILES:   s1c2c(NC(=S)N(CCN3CCOCC3)C2=O)c2cc([N+](=O)[O-])ccc12
InChI:   InChI=1/C16H16N4O4S2/c21-15-14-13(11-9-10(20(22)23)1-2-12(11)26-14)17-16(25)19(15)4-3-18-5-7-24-8-6-18/h1-2,9H,3-8H2,(H,17,25)

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Potential Energy
Epot(MMFF94)=84.5744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.46 g/mol  logS: -5.69982  SlogP: 2.2943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353101  Sterimol/B1: 3.03636  Sterimol/B2: 3.84478  Sterimol/B3: 4.18407
  Sterimol/B4: 5.77681  Sterimol/L: 18.5554 
 
 Surface and Volume Properties
  Accessible surface: 598.684  Positive charged surface: 316.728  Negative charged surface: 276.421  Volume: 325.375
  Hydrophobic surface: 385.212  Hydrophilic surface: 213.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02967810
PUBCHEM-ZINC02961756