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IFLAB-ZINC02457093

 MMsINC code: MMs01990224
Type: Neutral
Formula: C8H17N3O4S2
SMILES:   S(O)(=O)(=O)CC(O)CN1CCN(CC1)C(=S)N
InChI:   InChI=1/C8H17N3O4S2/c9-8(16)11-3-1-10(2-4-11)5-7(12)6-17(13,14)15/h7,12H,1-6H2,(H2,9,16)(H,13,14,15)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=37.8109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.373 g/mol  logS: -0.74108  SlogP: -2.4694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615608  Sterimol/B1: 2.76654  Sterimol/B2: 3.65193  Sterimol/B3: 3.81669
  Sterimol/B4: 4.81454  Sterimol/L: 15.5003 
 
 Surface and Volume Properties
  Accessible surface: 476.004  Positive charged surface: 296.139  Negative charged surface: 179.865  Volume: 235.25
  Hydrophobic surface: 195.399  Hydrophilic surface: 280.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.