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COMGENEX-ZINC04920788

 MMsINC code: MMs01169058
Type: Neutral
Formula: C13H21N3O2S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)C)CCCCC)C
InChI:   InChI=1/C13H21N3O2S/c1-4-5-6-7-16(11(3)17)8-12(18)15-13-14-10(2)9-19-13/h9H,4-8H2,1-3H3,(H,14,15,18)

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Potential Energy
Epot(MMFF94)=44.4284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.396 g/mol  logS: -3.00509  SlogP: 2.42872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051257  Sterimol/B1: 2.45526  Sterimol/B2: 3.24854  Sterimol/B3: 3.59502
  Sterimol/B4: 7.68344  Sterimol/L: 17.9835 
 
 Surface and Volume Properties
  Accessible surface: 561.846  Positive charged surface: 372.721  Negative charged surface: 189.125  Volume: 280.25
  Hydrophobic surface: 439.233  Hydrophilic surface: 122.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.