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ENAMINE-ZINC06623561

 MMsINC code: MMs01687208
Type: Neutral
Formula: C17H26N4O5S
SMILES:   S(=O)(=O)(N(CC(=O)N1CC(CC(C1)C)C)C)c1cc([N+](=O)[O-])c(NC)cc
1
InChI:   InChI=1/C17H26N4O5S/c1-12-7-13(2)10-20(9-12)17(22)11-19(4)27(25,26)14-5-6-15(18-3)16(8-14)21(23)24/h5-6,8,12-13,18H,7,9-11H2,1-4H3/t12-,13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.484 g/mol  logS: -3.1094  SlogP: 1.7615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128496  Sterimol/B1: 2.79281  Sterimol/B2: 4.92996  Sterimol/B3: 5.81269
  Sterimol/B4: 6.2461  Sterimol/L: 14.9469 
 
 Surface and Volume Properties
  Accessible surface: 618.813  Positive charged surface: 412.465  Negative charged surface: 206.348  Volume: 357.5
  Hydrophobic surface: 427.165  Hydrophilic surface: 191.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.