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COMGENEX-ZINC04795836

 MMsINC code: MMs01161627
Type: Neutral
Formula: C19H26N4O4S
SMILES:   S1CCN(C(=O)c2cc([N+](=O)[O-])ccc2)C12CCN(CC2)C(=O)NCCCC
InChI:   InChI=1/C19H26N4O4S/c1-2-3-9-20-18(25)21-10-7-19(8-11-21)22(12-13-28-19)17(24)15-5-4-6-16(14-15)23(26)27/h4-6,14H,2-3,7-13H2,1H3,(H,20,25)

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Potential Energy
Epot(MMFF94)=229.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.507 g/mol  logS: -4.91631  SlogP: 3.0856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787468  Sterimol/B1: 2.13418  Sterimol/B2: 5.49543  Sterimol/B3: 5.96374
  Sterimol/B4: 7.23589  Sterimol/L: 17.8037 
 
 Surface and Volume Properties
  Accessible surface: 649.195  Positive charged surface: 407.906  Negative charged surface: 241.29  Volume: 367.125
  Hydrophobic surface: 461.707  Hydrophilic surface: 187.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.