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PUBCHEM-ZINC00665951

 MMsINC code: MMs02723392
Type: Neutral
Formula: C20H17N5OS2
SMILES:   s1c(C)c(nc1NC(=O)CSc1ncn(n1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C20H17N5OS2/c1-14-18(15-8-4-2-5-9-15)23-20(28-14)22-17(26)12-27-19-21-13-25(24-19)16-10-6-3-7-11-16/h2-11,13H,12H2,1H3,(H,22,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.522 g/mol  logS: -7.50076  SlogP: 4.43002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00515025  Sterimol/B1: 2.33085  Sterimol/B2: 2.35964  Sterimol/B3: 3.08391
  Sterimol/B4: 7.29738  Sterimol/L: 23.8565 
 
 Surface and Volume Properties
  Accessible surface: 683.921  Positive charged surface: 369.767  Negative charged surface: 314.155  Volume: 367.625
  Hydrophobic surface: 544.718  Hydrophilic surface: 139.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.