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PUBCHEM-ZINC03646378

 MMsINC code: MMs03032958
Type: Neutral
Formula: C9H13NOS
SMILES:   S(CC(N)C)c1ccc(O)cc1
InChI:   InChI=1/C9H13NOS/c1-7(10)6-12-9-4-2-8(11)3-5-9/h2-5,7,11H,6,10H2,1H3/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=30.8311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.275 g/mol  logS: -2.0629  SlogP: 1.8315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426003  Sterimol/B1: 2.55463  Sterimol/B2: 2.90091  Sterimol/B3: 3.1847
  Sterimol/B4: 4.93635  Sterimol/L: 13.1593 
 
 Surface and Volume Properties
  Accessible surface: 392.847  Positive charged surface: 244.243  Negative charged surface: 148.604  Volume: 183.125
  Hydrophobic surface: 240.284  Hydrophilic surface: 152.563
 
 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


MMs03032959
PUBCHEM-ZINC03646378