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PUBCHEM-ZINC02047910

 MMsINC code: MMs02865617
Type: Neutral
Formula: C8H13NS
SMILES:   s1cccc1C(NC)CC
InChI:   InChI=1/C8H13NS/c1-3-7(9-2)8-5-4-6-10-8/h4-7,9H,3H2,1-2H3/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.3426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.265 g/mol  logS: -1.46103  SlogP: 2.5141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163793  Sterimol/B1: 2.40974  Sterimol/B2: 3.35062  Sterimol/B3: 3.83881
  Sterimol/B4: 5.94534  Sterimol/L: 10.4285 
 
 Surface and Volume Properties
  Accessible surface: 360.309  Positive charged surface: 235.851  Negative charged surface: 124.458  Volume: 165.375
  Hydrophobic surface: 325.503  Hydrophilic surface: 34.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs02865618
PUBCHEM-ZINC02047910