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KEYORGANICS-ZINC04089486

 MMsINC code: MMs02121931
Type: Ionized
Formula: C10H16NOS+
SMILES:   S(C)c1ccc(cc1)C([NH3+])CCO
InChI:   InChI=1/C10H15NOS/c1-13-9-4-2-8(3-5-9)10(11)6-7-12/h2-5,10,12H,6-7,11H2,1H3/p+1/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=25.5031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.31 g/mol  logS: -2.04604  SlogP: 1.1694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108929  Sterimol/B1: 2.75549  Sterimol/B2: 3.36765  Sterimol/B3: 3.68641
  Sterimol/B4: 4.53461  Sterimol/L: 14.1135 
 
 Surface and Volume Properties
  Accessible surface: 422.796  Positive charged surface: 280.114  Negative charged surface: 142.682  Volume: 205.25
  Hydrophobic surface: 272.513  Hydrophilic surface: 150.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02121930
KEYORGANICS-ZINC04089486