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COMGENEX-ZINC06682998

 MMsINC code: MMs01181155
Type: Neutral
Formula: C17H17N3O2S
SMILES:   s1ccnc1CN(C(=O)CN1Cc2c(cccc2)C1=O)C1CC1
InChI:   InChI=1/C17H17N3O2S/c21-16(20(13-5-6-13)10-15-18-7-8-23-15)11-19-9-12-3-1-2-4-14(12)17(19)22/h1-4,7-8,13H,5-6,9-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.408 g/mol  logS: -2.63573  SlogP: 2.8229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079662  Sterimol/B1: 3.55013  Sterimol/B2: 4.33634  Sterimol/B3: 4.8765
  Sterimol/B4: 5.60672  Sterimol/L: 15.6163 
 
 Surface and Volume Properties
  Accessible surface: 556.81  Positive charged surface: 338.199  Negative charged surface: 218.611  Volume: 307.75
  Hydrophobic surface: 444.288  Hydrophilic surface: 112.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.