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PUBCHEM-ZINC02851873

 MMsINC code: MMs02938839
Type: Neutral
Formula: C23H24N6O4S2
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=S)N2CCN(CC2)Cc2cc3OCOc3cc2)cc1
InChI:   InChI=1/C23H24N6O4S2/c30-35(31,27-22-24-8-1-9-25-22)19-5-3-18(4-6-19)26-23(34)29-12-10-28(11-13-29)15-17-2-7-20-21(14-17)33-16-32-20/h1-9,14H,10-13,15-16H2,(H,26,34)(H,24,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.615 g/mol  logS: -5.71195  SlogP: 2.7871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038323  Sterimol/B1: 2.5296  Sterimol/B2: 3.68414  Sterimol/B3: 3.68669
  Sterimol/B4: 9.39951  Sterimol/L: 21.3331 
 
 Surface and Volume Properties
  Accessible surface: 772.569  Positive charged surface: 511.785  Negative charged surface: 260.784  Volume: 444.5
  Hydrophobic surface: 536.88  Hydrophilic surface: 235.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules


MMs02938840
PUBCHEM-ZINC02851873