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CHEMDIV-ZINC06224019

 MMsINC code: MMs00998192
Type: Neutral
Formula: C14H27N3O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NC(CC)C)N1CCCC1
InChI:   InChI=1/C14H27N3O3S/c1-3-12(2)15-14(18)13-7-6-10-17(11-13)21(19,20)16-8-4-5-9-16/h12-13H,3-11H2,1-2H3,(H,15,18)/t12-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=-17.958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.454 g/mol  logS: -1.13745  SlogP: 0.9537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122965  Sterimol/B1: 2.31324  Sterimol/B2: 3.66538  Sterimol/B3: 4.78073
  Sterimol/B4: 7.6754  Sterimol/L: 14.289 
 
 Surface and Volume Properties
  Accessible surface: 553.239  Positive charged surface: 400.402  Negative charged surface: 152.837  Volume: 305.875
  Hydrophobic surface: 424.683  Hydrophilic surface: 128.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.