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ACDBLOCKS-ZINC03734796

 MMsINC code: MMs00001642
Type: Tautomer
Formula: C10H15NS
SMILES:   s1c(ccc1C)C1NCCCC1
InChI:   InChI=1/C10H15NS/c1-8-5-6-10(12-8)9-4-2-3-7-11-9/h5-6,9,11H,2-4,7H2,1H3/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.5465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.303 g/mol  logS: -1.99959  SlogP: 2.96662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109521  Sterimol/B1: 2.54204  Sterimol/B2: 2.98071  Sterimol/B3: 3.71255
  Sterimol/B4: 4.11056  Sterimol/L: 12.7089 
 
 Surface and Volume Properties
  Accessible surface: 394.515  Positive charged surface: 272.977  Negative charged surface: 121.538  Volume: 188
  Hydrophobic surface: 373.315  Hydrophilic surface: 21.2
 
 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:


MMs00001641
ACDBLOCKS-ZINC03734796