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COMGENEX-ZINC04734588

 MMsINC code: MMs01156303
Type: Neutral
Formula: C19H30N2O3S
SMILES:   s1cc(nc1CN(C(=O)CCC1CCCC1)CCC(C)C)C(OC)=O
InChI:   InChI=1/C19H30N2O3S/c1-14(2)10-11-21(18(22)9-8-15-6-4-5-7-15)12-17-20-16(13-25-17)19(23)24-3/h13-15H,4-12H2,1-3H3

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Potential Energy
Epot(MMFF94)=56.9745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.526 g/mol  logS: -4.90373  SlogP: 4.5412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735587  Sterimol/B1: 2.16978  Sterimol/B2: 3.23688  Sterimol/B3: 4.03889
  Sterimol/B4: 10.998  Sterimol/L: 16.1976 
 
 Surface and Volume Properties
  Accessible surface: 674.713  Positive charged surface: 484.412  Negative charged surface: 190.301  Volume: 370.125
  Hydrophobic surface: 555.09  Hydrophilic surface: 119.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.