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NANOSIN-ZINC04744024

 MMsINC code: MMs02210811
Type: Neutral
Formula: C7H6N4O2S
SMILES:   s1nc2c(n1)c(cc(N)c2[N+](=O)[O-])C
InChI:   InChI=1/C7H6N4O2S/c1-3-2-4(8)7(11(12)13)6-5(3)9-14-10-6/h2H,8H2,1H3

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Potential Energy
Epot(MMFF94)=70.9205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.217 g/mol  logS: -2.56621  SlogP: 1.49012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403642  Sterimol/B1: 2.86444  Sterimol/B2: 2.86486  Sterimol/B3: 3.47897
  Sterimol/B4: 6.30043  Sterimol/L: 10.1107 
 
 Surface and Volume Properties
  Accessible surface: 359.571  Positive charged surface: 197.775  Negative charged surface: 161.796  Volume: 164.375
  Hydrophobic surface: 122.246  Hydrophilic surface: 237.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.