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OTAVA-ZINC05413197

 MMsINC code: MMs02596744
Type: Neutral
Formula: C19H30N2O5S
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)CN(CCOC)CCOC
InChI:   InChI=1/C19H30N2O5S/c1-4-26-19(23)17-14-7-5-6-8-15(14)27-18(17)20-16(22)13-21(9-11-24-2)10-12-25-3/h4-13H2,1-3H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=116.147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.524 g/mol  logS: -3.5329  SlogP: 2.33684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846405  Sterimol/B1: 2.42496  Sterimol/B2: 4.16335  Sterimol/B3: 4.24586
  Sterimol/B4: 10.5543  Sterimol/L: 15.7199 
 
 Surface and Volume Properties
  Accessible surface: 725.155  Positive charged surface: 598.343  Negative charged surface: 126.812  Volume: 384.125
  Hydrophobic surface: 643.4  Hydrophilic surface: 81.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02596745
OTAVA-ZINC05413197