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NCID-ZINC01756818

 MMsINC code: MMs02365099
Type: Neutral
Formula: C6H15NOS
SMILES:   S(C(C)C)CC(N)CO
InChI:   InChI=1/C6H15NOS/c1-5(2)9-4-6(7)3-8/h5-6,8H,3-4,7H2,1-2H3/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=27.9002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.258 g/mol  logS: -0.72566  SlogP: 0.4476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663165  Sterimol/B1: 2.07455  Sterimol/B2: 2.84521  Sterimol/B3: 3.0049
  Sterimol/B4: 5.01651  Sterimol/L: 12.184 
 
 Surface and Volume Properties
  Accessible surface: 362.509  Positive charged surface: 270.965  Negative charged surface: 91.5435  Volume: 158.625
  Hydrophobic surface: 195.901  Hydrophilic surface: 166.608
 
 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


MMs02365100
NCID-ZINC01756818