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PUBCHEM-ZINC06200891

 MMsINC code: MMs03608397
Type: Ionized
Formula: C20H35N4O3S+
SMILES:   s1ccnc1NC(=O)CN(C(=O)CC(CC(C)(C)C)C)CC[NH+]1CCOCC1
InChI:   InChI=1/C20H34N4O3S/c1-16(14-20(2,3)4)13-18(26)24(7-6-23-8-10-27-11-9-23)15-17(25)22-19-21-5-12-28-19/h5,12,16H,6-11,13-15H2,1-4H3,(H,21,22,25)/p+1/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=84.9568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.591 g/mol  logS: -4.59035  SlogP: 1.2877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112242  Sterimol/B1: 3.02382  Sterimol/B2: 4.89063  Sterimol/B3: 6.93305
  Sterimol/B4: 9.77112  Sterimol/L: 15.1075 
 
 Surface and Volume Properties
  Accessible surface: 722.783  Positive charged surface: 531.579  Negative charged surface: 191.204  Volume: 417.25
  Hydrophobic surface: 537.901  Hydrophilic surface: 184.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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MMs03608396
PUBCHEM-ZINC06200891