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COMGENEX-ZINC04752154

 MMsINC code: MMs01156981
Type: Neutral
Formula: C17H27N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C1CCCC1)CCCCCC
InChI:   InChI=1/C17H27N3O2S/c1-2-3-4-7-11-20(16(22)14-8-5-6-9-14)13-15(21)19-17-18-10-12-23-17/h10,12,14H,2-9,11,13H2,1H3,(H,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.488 g/mol  logS: -4.53886  SlogP: 3.6807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573907  Sterimol/B1: 3.0363  Sterimol/B2: 3.73335  Sterimol/B3: 5.82874
  Sterimol/B4: 6.74323  Sterimol/L: 17.4531 
 
 Surface and Volume Properties
  Accessible surface: 632.784  Positive charged surface: 459.218  Negative charged surface: 173.566  Volume: 336.5
  Hydrophobic surface: 523.643  Hydrophilic surface: 109.141
 
 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.