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COMGENEX-ZINC04572436

 MMsINC code: MMs01147693
Type: Neutral
Formula: C19H22N4O4S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1cc([N+](=O)[O-])c(cc1)C)C1CCCCC1
InChI:   InChI=1/C19H22N4O4S/c1-13-7-8-14(11-16(13)23(26)27)18(25)22(15-5-3-2-4-6-15)12-17(24)21-19-20-9-10-28-19/h7-11,15H,2-6,12H2,1H3,(H,20,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=366.94 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.475 g/mol  logS: -5.31466  SlogP: 3.77332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815437  Sterimol/B1: 3.61068  Sterimol/B2: 4.04924  Sterimol/B3: 5.29296
  Sterimol/B4: 6.68124  Sterimol/L: 17.8454 
 
 Surface and Volume Properties
  Accessible surface: 613.535  Positive charged surface: 354.411  Negative charged surface: 259.124  Volume: 352
  Hydrophobic surface: 450.641  Hydrophilic surface: 162.894
 
 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.