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COMGENEX-ZINC04931548

 MMsINC code: MMs01171233
Type: Neutral
Formula: C14H21N3O5S
SMILES:   s1ccnc1NC(=O)CN(C(=O)CCC(OCC)=O)CCOC
InChI:   InChI=1/C14H21N3O5S/c1-3-22-13(20)5-4-12(19)17(7-8-21-2)10-11(18)16-14-15-6-9-23-14/h6,9H,3-5,7-8,10H2,1-2H3,(H,15,16,18)

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Potential Energy
Epot(MMFF94)=50.6323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.404 g/mol  logS: -1.76678  SlogP: 0.8999  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0503323  Sterimol/B1: 2.97937  Sterimol/B2: 3.62586  Sterimol/B3: 3.84311
  Sterimol/B4: 9.19318  Sterimol/L: 18.849 
 
 Surface and Volume Properties
  Accessible surface: 626.386  Positive charged surface: 454.028  Negative charged surface: 172.358  Volume: 313.375
  Hydrophobic surface: 466.825  Hydrophilic surface: 159.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.