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ACROSORGANICS-ZINC01672822

 MMsINC code: MMs00010542
Type: Neutral
Formula: C9H20N2S
SMILES:   S=C(NCCCC)NCCCC
InChI:   InChI=1/C9H20N2S/c1-3-5-7-10-9(12)11-8-6-4-2/h3-8H2,1-2H3,(H2,10,11,12)

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Potential Energy
Epot(MMFF94)=-3.84717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.339 g/mol  logS: -2.90937  SlogP: 2.0507  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0216876  Sterimol/B1: 2.11151  Sterimol/B2: 2.37489  Sterimol/B3: 2.3758
  Sterimol/B4: 5.21058  Sterimol/L: 17.0318 
 
 Surface and Volume Properties
  Accessible surface: 457.974  Positive charged surface: 338.357  Negative charged surface: 119.617  Volume: 208.125
  Hydrophobic surface: 316.438  Hydrophilic surface: 141.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.