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ANALYTICONDISCOVERY-ZINC05413326

 MMsINC code: MMs00036664
Type: Neutral
Formula: C21H26N4O3S
SMILES:   s1cccc1CC(=O)N1CC2CC(C1)CN1C2=CC=C(NC(=O)CN(C)C)C1=O
InChI:   InChI=1/C21H26N4O3S/c1-23(2)13-19(26)22-17-5-6-18-15-8-14(11-25(18)21(17)28)10-24(12-15)20(27)9-16-4-3-7-29-16/h3-7,14-15H,8-13H2,1-2H3,(H,22,26)/t14-,15+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.53 g/mol  logS: -3.05404  SlogP: 1.05667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128422  Sterimol/B1: 2.57363  Sterimol/B2: 5.25322  Sterimol/B3: 6.07061
  Sterimol/B4: 8.09938  Sterimol/L: 15.8177 
 
 Surface and Volume Properties
  Accessible surface: 648.369  Positive charged surface: 470.228  Negative charged surface: 178.141  Volume: 388
  Hydrophobic surface: 571.468  Hydrophilic surface: 76.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.