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CHEMDIV-ZINC02212739

 MMsINC code: MMs00871860
Type: Neutral
Formula: C21H23N7O2S
SMILES:   S(CCCn1c2c(nc1N(Cc1ccccc1)C)N(C)C(=O)NC2=O)c1ncccn1
InChI:   InChI=1/C21H23N7O2S/c1-26(14-15-8-4-3-5-9-15)20-24-17-16(18(29)25-21(30)27(17)2)28(20)12-7-13-31-19-22-10-6-11-23-19/h3-6,8-11H,7,12-14H2,1-2H3,(H,25,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.528 g/mol  logS: -5.61348  SlogP: 3.3243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798124  Sterimol/B1: 3.39134  Sterimol/B2: 3.97308  Sterimol/B3: 4.24697
  Sterimol/B4: 10.8274  Sterimol/L: 17.9287 
 
 Surface and Volume Properties
  Accessible surface: 715.835  Positive charged surface: 500.473  Negative charged surface: 215.361  Volume: 404.25
  Hydrophobic surface: 518.653  Hydrophilic surface: 197.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.