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ANALYTICONDISCOVERY-ZINC04260771

 MMsINC code: MMs00034775
Type: Ionized
Formula: C21H38N5O5S+
SMILES:   S(=O)(=O)(N1CCN(CC1C(=O)NC(CC1CCCCC1)C(=O)N)C(=O)C1CC[NH2+]C
C1)C
InChI:   InChI=1/C21H37N5O5S/c1-32(30,31)26-12-11-25(21(29)16-7-9-23-10-8-16)14-18(26)20(28)24-17(19(22)27)13-15-5-3-2-4-6-15/h15-18,23H,2-14H2,1H3,(H2,22,27)(H,24,28)/p+1/t17-,18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.631 g/mol  logS: -3.19558  SlogP: -1.6273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066836  Sterimol/B1: 2.07762  Sterimol/B2: 2.97538  Sterimol/B3: 6.27335
  Sterimol/B4: 8.82766  Sterimol/L: 19.4906 
 
 Surface and Volume Properties
  Accessible surface: 733.481  Positive charged surface: 564.194  Negative charged surface: 169.288  Volume: 443.125
  Hydrophobic surface: 489.445  Hydrophilic surface: 244.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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: 0
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Parent related molecule:


MMs00034774
ANALYTICONDISCOVERY-ZINC04260771