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COMGENEX-ZINC05073502

 MMsINC code: MMs01172753
Type: Neutral
Formula: C16H28N4O2S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)CC(C)(C)C)CCN(C)C)C
InChI:   InChI=1/C16H28N4O2S/c1-12-11-23-15(17-12)18-13(21)10-20(8-7-19(5)6)14(22)9-16(2,3)4/h11H,7-10H2,1-6H3,(H,17,18,21)

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Potential Energy
Epot(MMFF94)=87.4633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.492 g/mol  logS: -3.09099  SlogP: 2.21642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858008  Sterimol/B1: 2.83427  Sterimol/B2: 4.08886  Sterimol/B3: 5.42047
  Sterimol/B4: 8.12206  Sterimol/L: 16.3848 
 
 Surface and Volume Properties
  Accessible surface: 637.586  Positive charged surface: 465.846  Negative charged surface: 171.739  Volume: 342.5
  Hydrophobic surface: 507.387  Hydrophilic surface: 130.199
 
 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


MMs01172754
COMGENEX-ZINC05073502