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ENAMINE-ZINC03355659

 MMsINC code: MMs01392503
Type: Neutral
Formula: C19H26N4O5S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)CN1C(=O)C(NC1=O)CC(C)C)c1ccccc1
InChI:   InChI=1/C19H26N4O5S/c1-14(2)12-16-18(25)23(19(26)20-16)13-17(24)21-8-10-22(11-9-21)29(27,28)15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3,(H,20,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.506 g/mol  logS: -3.51723  SlogP: 0.486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620617  Sterimol/B1: 2.40786  Sterimol/B2: 4.13591  Sterimol/B3: 4.39537
  Sterimol/B4: 5.91838  Sterimol/L: 19.9881 
 
 Surface and Volume Properties
  Accessible surface: 681.994  Positive charged surface: 425.892  Negative charged surface: 256.102  Volume: 380.375
  Hydrophobic surface: 458.623  Hydrophilic surface: 223.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.