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CHEMDIV-ZINC06800595

 MMsINC code: MMs01029127
Type: Neutral
Formula: C13H20N2O5S
SMILES:   S(=O)(=O)(NCC1OCCC1)c1cc(n(c1)C)C(OCC)=O
InChI:   InChI=1/C13H20N2O5S/c1-3-19-13(16)12-7-11(9-15(12)2)21(17,18)14-8-10-5-4-6-20-10/h7,9-10,14H,3-6,8H2,1-2H3/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=33.1445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.378 g/mol  logS: -1.11697  SlogP: 1.0183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683302  Sterimol/B1: 2.48129  Sterimol/B2: 3.0319  Sterimol/B3: 4.59834
  Sterimol/B4: 6.66959  Sterimol/L: 17.6293 
 
 Surface and Volume Properties
  Accessible surface: 563.967  Positive charged surface: 391.557  Negative charged surface: 172.411  Volume: 284.875
  Hydrophobic surface: 395.13  Hydrophilic surface: 168.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.