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NCID-ZINC06004381

 MMsINC code: MMs02515362
Type: Neutral
Formula: C9H9N3S2
SMILES:   S(Cc1ccc(N=C=S)cc1)C(N)=N
InChI:   InChI=1/C9H9N3S2/c10-9(11)14-5-7-1-3-8(4-2-7)12-6-13/h1-4H,5H2,(H3,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.2805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.324 g/mol  logS: -4.06919  SlogP: 2.81397  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0580052  Sterimol/B1: 1.5491  Sterimol/B2: 4.07594  Sterimol/B3: 4.10155
  Sterimol/B4: 4.73716  Sterimol/L: 15.2189 
 
 Surface and Volume Properties
  Accessible surface: 427.69  Positive charged surface: 216.401  Negative charged surface: 211.289  Volume: 202
  Hydrophobic surface: 158.425  Hydrophilic surface: 269.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.