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IFLAB-ZINC04263092

 MMsINC code: MMs02031602
Type: Neutral
Formula: C19H19N5OS2
SMILES:   s1cccc1C1=NN(C(=O)CSc2nncn2C)C(C1)c1ccc(cc1)C
InChI:   InChI=1/C19H19N5OS2/c1-13-5-7-14(8-6-13)16-10-15(17-4-3-9-26-17)22-24(16)18(25)11-27-19-21-20-12-23(19)2/h3-9,12,16H,10-11H2,1-2H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=80.6598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.527 g/mol  logS: -5.9523  SlogP: 4.10972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961354  Sterimol/B1: 2.33949  Sterimol/B2: 2.43918  Sterimol/B3: 5.44677
  Sterimol/B4: 12.7088  Sterimol/L: 15.1731 
 
 Surface and Volume Properties
  Accessible surface: 675.486  Positive charged surface: 393.69  Negative charged surface: 281.796  Volume: 367.375
  Hydrophobic surface: 562.32  Hydrophilic surface: 113.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.