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ENAMINE-ZINC03318343

 MMsINC code: MMs01368508
Type: Neutral
Formula: C11H16N2OS2
SMILES:   s1ccnc1NC(=O)CSC1CCCCC1
InChI:   InChI=1/C11H16N2OS2/c14-10(13-11-12-6-7-15-11)8-16-9-4-2-1-3-5-9/h6-7,9H,1-5,8H2,(H,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.2701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.394 g/mol  logS: -3.52136  SlogP: 3.1475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332028  Sterimol/B1: 2.63814  Sterimol/B2: 2.88141  Sterimol/B3: 3.44316
  Sterimol/B4: 4.60112  Sterimol/L: 16.699 
 
 Surface and Volume Properties
  Accessible surface: 481.207  Positive charged surface: 319.004  Negative charged surface: 162.203  Volume: 238.125
  Hydrophobic surface: 385.659  Hydrophilic surface: 95.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.