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COMGENEX-ZINC04560309

 MMsINC code: MMs01146087
Type: Neutral
Formula: C17H28N4O2S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)C1CCCC1)CCCN(C)C)C
InChI:   InChI=1/C17H28N4O2S/c1-13-12-24-17(18-13)19-15(22)11-21(10-6-9-20(2)3)16(23)14-7-4-5-8-14/h12,14H,4-11H2,1-3H3,(H,18,19,22)

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Potential Energy
Epot(MMFF94)=72.4825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.503 g/mol  logS: -2.87727  SlogP: 2.36052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698285  Sterimol/B1: 2.11798  Sterimol/B2: 3.07537  Sterimol/B3: 4.10329
  Sterimol/B4: 10.4406  Sterimol/L: 17.7854 
 
 Surface and Volume Properties
  Accessible surface: 641.517  Positive charged surface: 487.191  Negative charged surface: 154.326  Volume: 348.5
  Hydrophobic surface: 555.028  Hydrophilic surface: 86.489
 
 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


MMs01146088
COMGENEX-ZINC04560309