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COMGENEX-ZINC04527549

 MMsINC code: MMs01145498
Type: Neutral
Formula: C17H28N2O3S
SMILES:   s1cc(nc1CN(C(C)C)C(=O)C(CCCC)CC)C(OC)=O
InChI:   InChI=1/C17H28N2O3S/c1-6-8-9-13(7-2)16(20)19(12(3)4)10-15-18-14(11-23-15)17(21)22-5/h11-13H,6-10H2,1-5H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=64.6176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.488 g/mol  logS: -3.78732  SlogP: 4.1495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102485  Sterimol/B1: 2.85331  Sterimol/B2: 4.10044  Sterimol/B3: 5.37176
  Sterimol/B4: 6.03985  Sterimol/L: 18.2736 
 
 Surface and Volume Properties
  Accessible surface: 602.137  Positive charged surface: 418.02  Negative charged surface: 184.117  Volume: 344.375
  Hydrophobic surface: 462.238  Hydrophilic surface: 139.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.