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COMGENEX-ZINC06734862

 MMsINC code: MMs01197388
Type: Neutral
Formula: C18H34N2O2S
SMILES:   S1CC(N(C(=O)CCCC)C1CCC)C(=O)NCCCCCC
InChI:   InChI=1/C18H34N2O2S/c1-4-7-9-10-13-19-18(22)15-14-23-17(11-6-3)20(15)16(21)12-8-5-2/h15,17H,4-14H2,1-3H3,(H,19,22)/t15-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=27.4565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.548 g/mol  logS: -5.20955  SlogP: 3.9433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895817  Sterimol/B1: 3.5539  Sterimol/B2: 5.39901  Sterimol/B3: 6.82519
  Sterimol/B4: 7.8597  Sterimol/L: 17.7322 
 
 Surface and Volume Properties
  Accessible surface: 691.288  Positive charged surface: 523.411  Negative charged surface: 167.877  Volume: 364.875
  Hydrophobic surface: 542.69  Hydrophilic surface: 148.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.