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NCID-ZINC01669067

 MMsINC code: MMs02305228
Type: Neutral
Formula: C7H6N4S3
SMILES:   s1ccnc1NC(=S)Nc1sccn1
InChI:   InChI=1/C7H6N4S3/c12-5(10-6-8-1-3-13-6)11-7-9-2-4-14-7/h1-4H,(H2,8,9,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.73 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.351 g/mol  logS: -3.41143  SlogP: 2.4085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000460238  Sterimol/B1: 2.27456  Sterimol/B2: 2.45757  Sterimol/B3: 2.53796
  Sterimol/B4: 4.69833  Sterimol/L: 14.3361 
 
 Surface and Volume Properties
  Accessible surface: 400.54  Positive charged surface: 217.083  Negative charged surface: 183.456  Volume: 191.875
  Hydrophobic surface: 269.344  Hydrophilic surface: 131.196
 
 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.