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ENAMINE-ZINC06049656

 MMsINC code: MMs01651266
Type: Ionized
Formula: C19H29N4O4S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)CC(=O)NC(=O)NC(C)(C)C)\C=C\c1ccccc1
InChI:   InChI=1/C19H28N4O4S/c1-19(2,3)21-18(25)20-17(24)15-22-10-12-23(13-11-22)28(26,27)14-9-16-7-5-4-6-8-16/h4-9,14H,10-13,15H2,1-3H3,(H2,20,21,24,25)/p+1/b14-9+

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Potential Energy
Epot(MMFF94)=51.5688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.531 g/mol  logS: -2.92012  SlogP: -0.1881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711729  Sterimol/B1: 2.17332  Sterimol/B2: 5.41261  Sterimol/B3: 6.13389
  Sterimol/B4: 6.66784  Sterimol/L: 17.1603 
 
 Surface and Volume Properties
  Accessible surface: 699.462  Positive charged surface: 457.205  Negative charged surface: 242.257  Volume: 393.375
  Hydrophobic surface: 480.104  Hydrophilic surface: 219.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01651265
ENAMINE-ZINC06049656