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ENAMINE-ZINC03177576

 MMsINC code: MMs01296348
Type: Neutral
Formula: C12H10N4O2S2
SMILES:   s1ccnc1NC(=O)C1C(C(=O)Nc2sccn2)C1=C
InChI:   InChI=1/C12H10N4O2S2/c1-6-7(9(17)15-11-13-2-4-19-11)8(6)10(18)16-12-14-3-5-20-12/h2-5,7-8H,1H2,(H,13,15,17)(H,14,16,18)/t7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.37 g/mol  logS: -3.00721  SlogP: 1.979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536995  Sterimol/B1: 2.097  Sterimol/B2: 3.43599  Sterimol/B3: 3.51527
  Sterimol/B4: 6.18996  Sterimol/L: 17.7706 
 
 Surface and Volume Properties
  Accessible surface: 527.689  Positive charged surface: 297.987  Negative charged surface: 229.702  Volume: 260.125
  Hydrophobic surface: 341.944  Hydrophilic surface: 185.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.