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COMGENEX-ZINC04505035

 MMsINC code: MMs01142499
Type: Neutral
Formula: C17H27N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C1CCCCC1)CCC(C)C
InChI:   InChI=1/C17H27N3O2S/c1-13(2)8-10-20(16(22)14-6-4-3-5-7-14)12-15(21)19-17-18-9-11-23-17/h9,11,13-14H,3-8,10,12H2,1-2H3,(H,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.488 g/mol  logS: -4.53886  SlogP: 3.5366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14614  Sterimol/B1: 2.75875  Sterimol/B2: 4.88594  Sterimol/B3: 6.14747
  Sterimol/B4: 7.04946  Sterimol/L: 14.783 
 
 Surface and Volume Properties
  Accessible surface: 616.008  Positive charged surface: 431.58  Negative charged surface: 184.428  Volume: 333.375
  Hydrophobic surface: 491.512  Hydrophilic surface: 124.496
 
 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.