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COMGENEX-ZINC04795928

 MMsINC code: MMs01161666
Type: Neutral
Formula: C14H24N4O2S
SMILES:   s1ccnc1NC(=O)CN(CCCCCC)C(=O)N(C)C
InChI:   InChI=1/C14H24N4O2S/c1-4-5-6-7-9-18(14(20)17(2)3)11-12(19)16-13-15-8-10-21-13/h8,10H,4-7,9,11H2,1-3H3,(H,15,16,19)

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Potential Energy
Epot(MMFF94)=133.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.438 g/mol  logS: -2.93479  SlogP: 2.6455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676966  Sterimol/B1: 2.31265  Sterimol/B2: 3.52125  Sterimol/B3: 3.7745
  Sterimol/B4: 9.1603  Sterimol/L: 17.1406 
 
 Surface and Volume Properties
  Accessible surface: 585.836  Positive charged surface: 439.562  Negative charged surface: 146.274  Volume: 302.875
  Hydrophobic surface: 462.619  Hydrophilic surface: 123.217
 
 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.