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ENAMINE-ZINC03227002

 MMsINC code: MMs01316730
Type: Neutral
Formula: C6H13N3O2S
SMILES:   S(=O)(=O)(\N=C/1\NCCCCC\1)N
InChI:   InChI=1/C6H13N3O2S/c7-12(10,11)9-6-4-2-1-3-5-8-6/h1-5H2,(H,8,9)(H2,7,10,11)

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Potential Energy
Epot(MMFF94)=-23.341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.255 g/mol  logS: -0.80296  SlogP: -0.248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171971  Sterimol/B1: 2.46354  Sterimol/B2: 3.5499  Sterimol/B3: 3.80265
  Sterimol/B4: 4.47488  Sterimol/L: 10.7591 
 
 Surface and Volume Properties
  Accessible surface: 356.963  Positive charged surface: 244.065  Negative charged surface: 112.898  Volume: 164.625
  Hydrophobic surface: 190.653  Hydrophilic surface: 166.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.