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MAYBRIDGE-ZINC00072493

 MMsINC code: MMs02127557
Type: Neutral
Formula: C7H14N2OS
SMILES:   S=C(NCC)N1CCOCC1
InChI:   InChI=1/C7H14N2OS/c1-2-8-7(11)9-3-5-10-6-4-9/h2-6H2,1H3,(H,8,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.268 g/mol  logS: -1.57061  SlogP: 0.213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855303  Sterimol/B1: 2.88276  Sterimol/B2: 3.35057  Sterimol/B3: 3.66278
  Sterimol/B4: 5.38402  Sterimol/L: 11.7803 
 
 Surface and Volume Properties
  Accessible surface: 373.702  Positive charged surface: 282.289  Negative charged surface: 91.4138  Volume: 171.75
  Hydrophobic surface: 268.48  Hydrophilic surface: 105.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.