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IFLAB-ZINC02458632

 MMsINC code: MMs01991443
Type: Neutral
Formula: C11H20N2O5S2
SMILES:   S1(=O)(=O)CC(N(C(=O)CNC2CCS(=O)(=O)C2)C)CC1
InChI:   InChI=1/C11H20N2O5S2/c1-13(10-3-5-20(17,18)8-10)11(14)6-12-9-2-4-19(15,16)7-9/h9-10,12H,2-8H2,1H3/t9-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=53.8696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.422 g/mol  logS: -0.34762  SlogP: -1.5914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723737  Sterimol/B1: 2.08576  Sterimol/B2: 2.76402  Sterimol/B3: 4.71171
  Sterimol/B4: 5.09209  Sterimol/L: 16.1658 
 
 Surface and Volume Properties
  Accessible surface: 532.317  Positive charged surface: 311.045  Negative charged surface: 221.272  Volume: 270.125
  Hydrophobic surface: 333.329  Hydrophilic surface: 198.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.