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COMGENEX-ZINC04910835

 MMsINC code: MMs01167329
Type: Neutral
Formula: C18H29N3O2S
SMILES:   s1ccnc1NC(=O)CN(CC1CCCCC1)C(=O)C(CC)CC
InChI:   InChI=1/C18H29N3O2S/c1-3-15(4-2)17(23)21(12-14-8-6-5-7-9-14)13-16(22)20-18-19-10-11-24-18/h10-11,14-15H,3-9,12-13H2,1-2H3,(H,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.515 g/mol  logS: -4.74063  SlogP: 3.9267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167864  Sterimol/B1: 2.14823  Sterimol/B2: 3.07282  Sterimol/B3: 6.10844
  Sterimol/B4: 7.42832  Sterimol/L: 15.7643 
 
 Surface and Volume Properties
  Accessible surface: 596.297  Positive charged surface: 429.856  Negative charged surface: 166.441  Volume: 350.875
  Hydrophobic surface: 488.119  Hydrophilic surface: 108.178
 
 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.