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PUBCHEM-ZINC02526623

 MMsINC code: MMs02893774
Type: Neutral
Formula: C9H13NS
SMILES:   s1ccc(C)c1CNCC=C
InChI:   InChI=1/C9H13NS/c1-3-5-10-7-9-8(2)4-6-11-9/h3-4,6,10H,1,5,7H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.276 g/mol  logS: -1.58875  SlogP: 2.59852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943001  Sterimol/B1: 1.98416  Sterimol/B2: 2.99931  Sterimol/B3: 3.25321
  Sterimol/B4: 6.18036  Sterimol/L: 12.3516 
 
 Surface and Volume Properties
  Accessible surface: 394.667  Positive charged surface: 218.393  Negative charged surface: 176.274  Volume: 178.625
  Hydrophobic surface: 315.233  Hydrophilic surface: 79.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02893775
PUBCHEM-ZINC02526623