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COMGENEX-ZINC04711510

 MMsINC code: MMs01154310
Type: Neutral
Formula: C20H24N2O6S
SMILES:   S(Oc1cc(ccc1)CN(C(=O)c1cc([N+](=O)[O-])ccc1)C(CC)C)(=O)(=O)C
C
InChI:   InChI=1/C20H24N2O6S/c1-4-15(3)21(20(23)17-9-7-10-18(13-17)22(24)25)14-16-8-6-11-19(12-16)28-29(26,27)5-2/h6-13,15H,4-5,14H2,1-3H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=222.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.486 g/mol  logS: -5.44002  SlogP: 4.0306  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.134488  Sterimol/B1: 2.16991  Sterimol/B2: 3.49999  Sterimol/B3: 4.9445
  Sterimol/B4: 9.43216  Sterimol/L: 16.4318 
 
 Surface and Volume Properties
  Accessible surface: 641.317  Positive charged surface: 326.768  Negative charged surface: 314.55  Volume: 371.5
  Hydrophobic surface: 398.609  Hydrophilic surface: 242.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.