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ENAMINE-ZINC06049656

 MMsINC code: MMs01651265
Type: Neutral
Formula: C19H28N4O4S
SMILES:   S(=O)(=O)(N1CCN(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)/b14-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.523 g/mol  logS: -2.94451  SlogP: 1.229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704693  Sterimol/B1: 2.86443  Sterimol/B2: 4.15242  Sterimol/B3: 5.47274
  Sterimol/B4: 7.41075  Sterimol/L: 18.7351 
 
 Surface and Volume Properties
  Accessible surface: 700.595  Positive charged surface: 455.39  Negative charged surface: 245.205  Volume: 384.875
  Hydrophobic surface: 508.556  Hydrophilic surface: 192.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01651266
ENAMINE-ZINC06049656