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PUBCHEM-ZINC01926966

 MMsINC code: MMs02830925
Type: Neutral
Formula: C11H14N2S
SMILES:   S(C(CC)C)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C11H14N2S/c1-3-8(2)14-11-12-9-6-4-5-7-10(9)13-11/h4-8H,3H2,1-2H3,(H,12,13)/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.313 g/mol  logS: -4.28391  SlogP: 3.4535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630336  Sterimol/B1: 2.46737  Sterimol/B2: 2.96083  Sterimol/B3: 4.50994
  Sterimol/B4: 4.73009  Sterimol/L: 14.0046 
 
 Surface and Volume Properties
  Accessible surface: 423.129  Positive charged surface: 264.155  Negative charged surface: 158.974  Volume: 207
  Hydrophobic surface: 310.642  Hydrophilic surface: 112.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.