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NCID-ZINC01675324

 MMsINC code: MMs02310667
Type: Tautomer
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.8475 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: 0.185326  Sterimol/B1: 2.43714  Sterimol/B2: 3.4095  Sterimol/B3: 3.8252
  Sterimol/B4: 5.88364  Sterimol/L: 10.4771 
 
 Surface and Volume Properties
  Accessible surface: 361.821  Positive charged surface: 240.816  Negative charged surface: 121.005  Volume: 164.875
  Hydrophobic surface: 326.705  Hydrophilic surface: 35.116
 
 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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Parent related molecule:


MMs02310666
NCID-ZINC01675324