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ENAMINE-ZINC03347315

 MMsINC code: MMs01387192
Type: Neutral
Formula: C18H25N3O6S
SMILES:   S1(=O)(=O)CC(N(C(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)CC(C)C)CC
1
InChI:   InChI=1/C18H25N3O6S/c1-13(2)11-20(16-8-10-28(26,27)12-16)17(22)7-9-19-18(23)14-3-5-15(6-4-14)21(24)25/h3-6,13,16H,7-12H2,1-2H3,(H,19,23)/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.479 g/mol  logS: -3.46227  SlogP: 1.3864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450785  Sterimol/B1: 2.312  Sterimol/B2: 3.57499  Sterimol/B3: 4.95259
  Sterimol/B4: 7.8194  Sterimol/L: 19.7898 
 
 Surface and Volume Properties
  Accessible surface: 661.516  Positive charged surface: 349.508  Negative charged surface: 312.008  Volume: 364
  Hydrophobic surface: 411.344  Hydrophilic surface: 250.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.