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NCID-ZINC05614289

 MMsINC code: MMs02480433
Type: Neutral
Formula: C16H14N6O5S
SMILES:   S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(\N=C\C=2C(=O)NC(=O)NC=2O)cc1
InChI:   InChI=1/C16H14N6O5S/c1-9-6-7-17-15(19-9)22-28(26,27)11-4-2-10(3-5-11)18-8-12-13(23)20-16(25)21-14(12)24/h2-8H,1H3,(H,17,19,22)(H3,20,21,23,24,25)/b18-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-25.7485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.391 g/mol  logS: -3.81694  SlogP: 0.89712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948934  Sterimol/B1: 2.49086  Sterimol/B2: 2.92471  Sterimol/B3: 5.29817
  Sterimol/B4: 8.42975  Sterimol/L: 18.2535 
 
 Surface and Volume Properties
  Accessible surface: 622.301  Positive charged surface: 373.755  Negative charged surface: 248.545  Volume: 327.125
  Hydrophobic surface: 310.021  Hydrophilic surface: 312.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.