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PUBCHEM-ZINC06072223

 MMsINC code: MMs03525080
Type: Neutral
Formula: C9H9N5O3S2
SMILES:   S(C)C1=NN(C)C(=S)N1\N=C\c1oc([N+](=O)[O-])cc1
InChI:   InChI=1/C9H9N5O3S2/c1-12-9(18)13(8(11-12)19-2)10-5-6-3-4-7(17-6)14(15)16/h3-5H,1-2H3/b10-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.335 g/mol  logS: -5.27819  SlogP: 1.688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072288  Sterimol/B1: 3.63863  Sterimol/B2: 3.68528  Sterimol/B3: 4.39321
  Sterimol/B4: 7.52998  Sterimol/L: 15.2132 
 
 Surface and Volume Properties
  Accessible surface: 514.076  Positive charged surface: 241.076  Negative charged surface: 273  Volume: 240.375
  Hydrophobic surface: 261.569  Hydrophilic surface: 252.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.