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COMGENEX-ZINC04879668

 MMsINC code: MMs01165726
Type: Neutral
Formula: C18H30N4O2S
SMILES:   s1cc(nc1NC(=O)CN(CCC(C)C)C(=O)NC1CCCCC1)C
InChI:   InChI=1/C18H30N4O2S/c1-13(2)9-10-22(18(24)20-15-7-5-4-6-8-15)11-16(23)21-17-19-14(3)12-25-17/h12-13,15H,4-11H2,1-3H3,(H,20,24)(H,19,21,23)

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Potential Energy
Epot(MMFF94)=28.2703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.53 g/mol  logS: -4.31009  SlogP: 3.78042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696051  Sterimol/B1: 3.64065  Sterimol/B2: 3.86705  Sterimol/B3: 5.22362
  Sterimol/B4: 8.38131  Sterimol/L: 17.8693 
 
 Surface and Volume Properties
  Accessible surface: 674.68  Positive charged surface: 470.574  Negative charged surface: 204.106  Volume: 366.125
  Hydrophobic surface: 541.989  Hydrophilic surface: 132.691
 
 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.