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PUBCHEM-ZINC00045909

 MMsINC code: MMs02629677
Type: Neutral
Formula: C10H10N4O2S2
SMILES:   s1ccnc1NC(=O)CCC(=O)Nc1sccn1
InChI:   InChI=1/C10H10N4O2S2/c15-7(13-9-11-3-5-17-9)1-2-8(16)14-10-12-4-6-18-10/h3-6H,1-2H2,(H,11,13,15)(H,12,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.0067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.348 g/mol  logS: -2.28998  SlogP: 1.957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00570218  Sterimol/B1: 2.37368  Sterimol/B2: 2.37693  Sterimol/B3: 2.49599
  Sterimol/B4: 4.69302  Sterimol/L: 18.1217 
 
 Surface and Volume Properties
  Accessible surface: 494.061  Positive charged surface: 296.209  Negative charged surface: 197.852  Volume: 237.5
  Hydrophobic surface: 351.296  Hydrophilic surface: 142.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.