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COMGENEX-ZINC04608249

 MMsINC code: MMs01152163
Type: Neutral
Formula: C19H26N4O4S
SMILES:   S1CC(NC12CCN(CC2)C(=O)c1cc([N+](=O)[O-])ccc1)C(=O)NC(CC)C
InChI:   InChI=1/C19H26N4O4S/c1-3-13(2)20-17(24)16-12-28-19(21-16)7-9-22(10-8-19)18(25)14-5-4-6-15(11-14)23(26)27/h4-6,11,13,16,21H,3,7-10,12H2,1-2H3,(H,20,24)/t13-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=88.5859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.507 g/mol  logS: -4.76001  SlogP: 2.1468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607968  Sterimol/B1: 2.4566  Sterimol/B2: 3.26035  Sterimol/B3: 5.65179
  Sterimol/B4: 6.34904  Sterimol/L: 19.9869 
 
 Surface and Volume Properties
  Accessible surface: 664.554  Positive charged surface: 392.767  Negative charged surface: 271.787  Volume: 373.625
  Hydrophobic surface: 435.74  Hydrophilic surface: 228.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: 1
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Ions/Tautomers related molecules: no related molecules available.