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COMGENEX-ZINC06769840

 MMsINC code: MMs01203165
Type: Neutral
Formula: C17H22N4O3S
SMILES:   s1ccnc1CN(C(=O)CN1C=C(C)C(=O)NC1=O)C1CCCCC1
InChI:   InChI=1/C17H22N4O3S/c1-12-9-20(17(24)19-16(12)23)11-15(22)21(10-14-18-7-8-25-14)13-5-3-2-4-6-13/h7-9,13H,2-6,10-11H2,1H3,(H,19,23,24)

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Potential Energy
Epot(MMFF94)=40.1044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.454 g/mol  logS: -2.33108  SlogP: 2.5264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209414  Sterimol/B1: 2.29858  Sterimol/B2: 5.16096  Sterimol/B3: 6.37204
  Sterimol/B4: 7.01709  Sterimol/L: 13.4879 
 
 Surface and Volume Properties
  Accessible surface: 589.261  Positive charged surface: 387.148  Negative charged surface: 202.113  Volume: 332.625
  Hydrophobic surface: 447.739  Hydrophilic surface: 141.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.