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CHEMDIV-ZINC04687364

 MMsINC code: MMs00942229
Type: Neutral
Formula: C17H31N3O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC1CCCCC1C)N1CCCC1
InChI:   InChI=1/C17H31N3O3S/c1-14-6-2-3-7-16(14)18-17(21)15-8-12-20(13-9-15)24(22,23)19-10-4-5-11-19/h14-16H,2-13H2,1H3,(H,18,21)/t14-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=-6.71395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.519 g/mol  logS: -1.95417  SlogP: 1.7339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845617  Sterimol/B1: 2.41427  Sterimol/B2: 2.71598  Sterimol/B3: 5.73397
  Sterimol/B4: 6.23726  Sterimol/L: 17.0997 
 
 Surface and Volume Properties
  Accessible surface: 604.535  Positive charged surface: 454.558  Negative charged surface: 149.977  Volume: 343.25
  Hydrophobic surface: 508.386  Hydrophilic surface: 96.149
 
 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.