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COMGENEX-ZINC05074219

 MMsINC code: MMs01173015
Type: Neutral
Formula: C15H24N4O3S
SMILES:   s1ccnc1NC(=O)CN(CCOC)C(=O)NC1CCCCC1
InChI:   InChI=1/C15H24N4O3S/c1-22-9-8-19(11-13(20)18-14-16-7-10-23-14)15(21)17-12-5-3-2-4-6-12/h7,10,12H,2-6,8-9,11H2,1H3,(H,17,21)(H,16,18,20)

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Potential Energy
Epot(MMFF94)=32.0071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.448 g/mol  logS: -2.57992  SlogP: 2.0723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616957  Sterimol/B1: 2.14143  Sterimol/B2: 3.12457  Sterimol/B3: 3.51358
  Sterimol/B4: 9.81455  Sterimol/L: 16.9421 
 
 Surface and Volume Properties
  Accessible surface: 603.626  Positive charged surface: 461.96  Negative charged surface: 141.666  Volume: 323.375
  Hydrophobic surface: 505.11  Hydrophilic surface: 98.516
 
 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.