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COMGENEX-ZINC04708511

 MMsINC code: MMs01153470
Type: Neutral
Formula: C21H22N4O3S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)c1ccc(cc1)CC)C)-c1ccc(OC)cc1
InChI:   InChI=1/C21H22N4O3S/c1-4-14-5-7-15(8-6-14)19(27)22-13(2)18(26)23-21-25-24-20(29-21)16-9-11-17(28-3)12-10-16/h5-13H,4H2,1-3H3,(H,22,27)(H,23,25,26)/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.498 g/mol  logS: -7.51804  SlogP: 3.53307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123188  Sterimol/B1: 2.66769  Sterimol/B2: 3.00237  Sterimol/B3: 3.99681
  Sterimol/B4: 6.78381  Sterimol/L: 24.756 
 
 Surface and Volume Properties
  Accessible surface: 709.243  Positive charged surface: 421.113  Negative charged surface: 288.13  Volume: 384.875
  Hydrophobic surface: 530.224  Hydrophilic surface: 179.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.