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ENAMINE-ZINC03562018

 MMsINC code: MMs01509499
Type: Neutral
Formula: C10H14N2OS
SMILES:   s1cc(nc1NC(=O)C1CCCC1)C
InChI:   InChI=1/C10H14N2OS/c1-7-6-14-10(11-7)12-9(13)8-4-2-3-5-8/h6,8H,2-5H2,1H3,(H,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.1778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.301 g/mol  logS: -2.71103  SlogP: 2.58022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397214  Sterimol/B1: 2.83753  Sterimol/B2: 2.9084  Sterimol/B3: 3.09119
  Sterimol/B4: 4.60243  Sterimol/L: 14.164 
 
 Surface and Volume Properties
  Accessible surface: 428.012  Positive charged surface: 281.254  Negative charged surface: 146.758  Volume: 202
  Hydrophobic surface: 363.603  Hydrophilic surface: 64.409
 
 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.