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PUBCHEM-ZINC05908198

 MMsINC code: MMs03439755
Type: Neutral
Formula: C9H15NOS
SMILES:   s1cccc1CNC(CC)CO
InChI:   InChI=1/C9H15NOS/c1-2-8(7-11)10-6-9-4-3-5-12-9/h3-5,8,10-11H,2,6-7H2,1H3/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=25.1721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.291 g/mol  logS: -1.25849  SlogP: 1.875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987704  Sterimol/B1: 2.4007  Sterimol/B2: 3.07225  Sterimol/B3: 3.43568
  Sterimol/B4: 5.01295  Sterimol/L: 12.5256 
 
 Surface and Volume Properties
  Accessible surface: 412.527  Positive charged surface: 261.3  Negative charged surface: 151.227  Volume: 188.125
  Hydrophobic surface: 328.948  Hydrophilic surface: 83.579
 
 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


MMs03439756
PUBCHEM-ZINC05908198