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KEYORGANICS-ZINC04089486

 MMsINC code: MMs02121930
Type: Neutral
Formula: C10H15NOS
SMILES:   S(C)c1ccc(cc1)C(N)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/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=30.9007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.302 g/mol  logS: -2.07043  SlogP: 1.8862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885956  Sterimol/B1: 2.43758  Sterimol/B2: 2.94702  Sterimol/B3: 4.28708
  Sterimol/B4: 5.07444  Sterimol/L: 14.2314 
 
 Surface and Volume Properties
  Accessible surface: 421.722  Positive charged surface: 266.935  Negative charged surface: 154.788  Volume: 198.375
  Hydrophobic surface: 275.276  Hydrophilic surface: 146.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02121931
KEYORGANICS-ZINC04089486