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NANOSIN-ZINC01510524

 MMsINC code: MMs02196631
Type: Neutral
Formula: C9H9N7O3S
SMILES:   S(=O)(=O)(Nc1ncccn1)NC(=O)Nc1ncccn1
InChI:   InChI=1/C9H9N7O3S/c17-9(14-7-10-3-1-4-11-7)16-20(18,19)15-8-12-5-2-6-13-8/h1-6H,(H,12,13,15)(H2,10,11,14,16,17)

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Potential Energy
Epot(MMFF94)=-96.2041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.283 g/mol  logS: -2.18163  SlogP: -0.255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132545  Sterimol/B1: 3.23761  Sterimol/B2: 3.33649  Sterimol/B3: 4.2472
  Sterimol/B4: 6.1279  Sterimol/L: 13.8159 
 
 Surface and Volume Properties
  Accessible surface: 482.754  Positive charged surface: 331.559  Negative charged surface: 151.196  Volume: 230.875
  Hydrophobic surface: 276.344  Hydrophilic surface: 206.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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: no related molecules available.