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COMGENEX-ZINC04493916

 MMsINC code: MMs01142231
Type: Neutral
Formula: C18H29N3O2S
SMILES:   s1ccnc1NC(=O)CN(CC1CCCCC1)C(=O)CC(C)(C)C
InChI:   InChI=1/C18H29N3O2S/c1-18(2,3)11-16(23)21(12-14-7-5-4-6-8-14)13-15(22)20-17-19-9-10-24-17/h9-10,14H,4-8,11-13H2,1-3H3,(H,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.515 g/mol  logS: -5.05408  SlogP: 3.9267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137449  Sterimol/B1: 2.48421  Sterimol/B2: 3.17206  Sterimol/B3: 5.22912
  Sterimol/B4: 9.82084  Sterimol/L: 15.2599 
 
 Surface and Volume Properties
  Accessible surface: 629.778  Positive charged surface: 443.806  Negative charged surface: 185.972  Volume: 350.375
  Hydrophobic surface: 502.418  Hydrophilic surface: 127.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.