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PUBCHEM-ZINC06513135

 MMsINC code: MMs03777437
Type: Neutral
Formula: C11H17NOS
SMILES:   s1cccc1C(O)CN1CCCCC1
InChI:   InChI=1/C11H17NOS/c13-10(11-5-4-8-14-11)9-12-6-2-1-3-7-12/h4-5,8,10,13H,1-3,6-7,9H2/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.2409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.329 g/mol  logS: -1.61461  SlogP: 2.3629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803373  Sterimol/B1: 2.6783  Sterimol/B2: 3.2056  Sterimol/B3: 4.27985
  Sterimol/B4: 4.29457  Sterimol/L: 13.8387 
 
 Surface and Volume Properties
  Accessible surface: 429.305  Positive charged surface: 285.816  Negative charged surface: 143.489  Volume: 212.375
  Hydrophobic surface: 389.575  Hydrophilic surface: 39.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03777438
PUBCHEM-ZINC06513135