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COMGENEX-ZINC04509556

 MMsINC code: MMs01143476
Type: Neutral
Formula: C18H30N4O4S
SMILES:   s1cc(nc1CN(CC(C)C)C(=O)NCC(OCC)=O)C(=O)NCC(C)C
InChI:   InChI=1/C18H30N4O4S/c1-6-26-16(23)8-20-18(25)22(9-13(4)5)10-15-21-14(11-27-15)17(24)19-7-12(2)3/h11-13H,6-10H2,1-5H3,(H,19,24)(H,20,25)

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Potential Energy
Epot(MMFF94)=30.4165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.528 g/mol  logS: -2.46362  SlogP: 2.526  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109914  Sterimol/B1: 2.97144  Sterimol/B2: 4.39458  Sterimol/B3: 6.57851
  Sterimol/B4: 7.25916  Sterimol/L: 20.308 
 
 Surface and Volume Properties
  Accessible surface: 724.981  Positive charged surface: 495.754  Negative charged surface: 229.227  Volume: 385.5
  Hydrophobic surface: 508.826  Hydrophilic surface: 216.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.