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COMGENEX-ZINC04716983

 MMsINC code: MMs01154655
Type: Neutral
Formula: C19H24N4O4S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)c1cc([N+](=O)[O-])c(cc1)C)CCCCC)C
InChI:   InChI=1/C19H24N4O4S/c1-4-5-6-9-22(12-17(24)21-19-20-11-14(3)28-19)18(25)15-8-7-13(2)16(10-15)23(26)27/h7-8,10-11H,4-6,9,12H2,1-3H3,(H,20,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.491 g/mol  logS: -5.71633  SlogP: 3.93924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527489  Sterimol/B1: 3.50809  Sterimol/B2: 3.75699  Sterimol/B3: 5.54831
  Sterimol/B4: 10.0762  Sterimol/L: 17.513 
 
 Surface and Volume Properties
  Accessible surface: 695.327  Positive charged surface: 409.97  Negative charged surface: 285.357  Volume: 373
  Hydrophobic surface: 519.252  Hydrophilic surface: 176.075
 
 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.