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COMGENEX-ZINC05091943

 MMsINC code: MMs01173795
Type: Neutral
Formula: C16H25N3O2S
SMILES:   s1c(cnc1NC(=O)CN(CC1CC1)C(=O)C(CC)CC)C
InChI:   InChI=1/C16H25N3O2S/c1-4-13(5-2)15(21)19(9-12-6-7-12)10-14(20)18-16-17-8-11(3)22-16/h8,12-13H,4-7,9-10H2,1-3H3,(H,17,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.461 g/mol  logS: -3.50836  SlogP: 3.06482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123767  Sterimol/B1: 2.19843  Sterimol/B2: 2.25828  Sterimol/B3: 6.16532
  Sterimol/B4: 8.51531  Sterimol/L: 15.8751 
 
 Surface and Volume Properties
  Accessible surface: 604.603  Positive charged surface: 404.11  Negative charged surface: 200.493  Volume: 325.25
  Hydrophobic surface: 443.137  Hydrophilic surface: 161.466
 
 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.