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COMGENEX-ZINC00325435

 MMsINC code: MMs01123188
Type: Neutral
Formula: C17H27N3O2S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)C1CCCCC1)C(CC)C)C
InChI:   InChI=1/C17H27N3O2S/c1-4-13(3)20(16(22)14-8-6-5-7-9-14)10-15(21)19-17-18-12(2)11-23-17/h11,13-14H,4-10H2,1-3H3,(H,18,19,21)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=66.3722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.488 g/mol  logS: -4.14902  SlogP: 3.59742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135844  Sterimol/B1: 1.98387  Sterimol/B2: 2.30396  Sterimol/B3: 5.39258
  Sterimol/B4: 9.63044  Sterimol/L: 14.8644 
 
 Surface and Volume Properties
  Accessible surface: 593.203  Positive charged surface: 411.598  Negative charged surface: 181.606  Volume: 332.875
  Hydrophobic surface: 491.3  Hydrophilic surface: 101.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.