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COMGENEX-ZINC04527311

 MMsINC code: MMs01145342
Type: Neutral
Formula: C16H26N4O2S
SMILES:   s1ccnc1NC(=O)CN(CCCC)C(=O)NC1CCCCC1
InChI:   InChI=1/C16H26N4O2S/c1-2-3-10-20(12-14(21)19-15-17-9-11-23-15)16(22)18-13-7-5-4-6-8-13/h9,11,13H,2-8,10,12H2,1H3,(H,18,22)(H,17,19,21)

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Potential Energy
Epot(MMFF94)=18.7567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.476 g/mol  logS: -3.48148  SlogP: 3.226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749848  Sterimol/B1: 2.25426  Sterimol/B2: 3.26088  Sterimol/B3: 3.94181
  Sterimol/B4: 11.0859  Sterimol/L: 16.8978 
 
 Surface and Volume Properties
  Accessible surface: 628.161  Positive charged surface: 451.351  Negative charged surface: 176.81  Volume: 331.5
  Hydrophobic surface: 506.311  Hydrophilic surface: 121.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.