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COMGENEX-ZINC06734857

 MMsINC code: MMs01197385
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+/m0/s1

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Potential Energy
Epot(MMFF94)=66.7104 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: 0.0376227  Sterimol/B1: 3.4991  Sterimol/B2: 3.67873  Sterimol/B3: 5.9904
  Sterimol/B4: 6.48141  Sterimol/L: 19.6881 
 
 Surface and Volume Properties
  Accessible surface: 691.852  Positive charged surface: 527.039  Negative charged surface: 164.813  Volume: 363
  Hydrophobic surface: 540.621  Hydrophilic surface: 151.231
 
 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.