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COMGENEX-ZINC04528237

 MMsINC code: MMs01145787
Type: Neutral
Formula: C23H31N3O3S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1ccc(OCCCC)cc1)CC1CCCCC1
InChI:   InChI=1/C23H31N3O3S/c1-2-3-14-29-20-11-9-19(10-12-20)22(28)26(16-18-7-5-4-6-8-18)17-21(27)25-23-24-13-15-30-23/h9-13,15,18H,2-8,14,16-17H2,1H3,(H,24,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.585 g/mol  logS: -6.16177  SlogP: 4.9832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560395  Sterimol/B1: 2.77991  Sterimol/B2: 3.72403  Sterimol/B3: 5.03047
  Sterimol/B4: 10.3063  Sterimol/L: 19.6655 
 
 Surface and Volume Properties
  Accessible surface: 738.839  Positive charged surface: 517.008  Negative charged surface: 221.831  Volume: 417.125
  Hydrophobic surface: 624.23  Hydrophilic surface: 114.609
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.