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ENAMINE-ZINC06654386

 MMsINC code: MMs01694286
Type: Neutral
Formula: C19H17N3O6S
SMILES:   s1c2c(CCC2)c(C(=O)N)c1NC(=O)COC(=O)\C=C\c1cc([N+](=O)[O-])cc
c1
InChI:   InChI=1/C19H17N3O6S/c20-18(25)17-13-5-2-6-14(13)29-19(17)21-15(23)10-28-16(24)8-7-11-3-1-4-12(9-11)22(26)27/h1,3-4,7-9H,2,5-6,10H2,(H2,20,25)(H,21,23)/b8-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.426 g/mol  logS: -5.84981  SlogP: 2.43894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0081657  Sterimol/B1: 2.74102  Sterimol/B2: 2.84042  Sterimol/B3: 3.29953
  Sterimol/B4: 7.3395  Sterimol/L: 22.6941 
 
 Surface and Volume Properties
  Accessible surface: 686.591  Positive charged surface: 369.497  Negative charged surface: 317.095  Volume: 356
  Hydrophobic surface: 425.157  Hydrophilic surface: 261.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.