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ENAMINE-ZINC03540256

 MMsINC code: MMs01498484
Type: Neutral
Formula: C14H16N4O2S
SMILES:   s1c2CCCc2c2c1N=C(NC2=O)CN1CC(=O)NCC1
InChI:   InChI=1/C14H16N4O2S/c19-11-7-18(5-4-15-11)6-10-16-13(20)12-8-2-1-3-9(8)21-14(12)17-10/h1-7H2,(H,15,19)(H,16,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.374 g/mol  logS: -2.94935  SlogP: 0.44194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413158  Sterimol/B1: 3.14415  Sterimol/B2: 3.61522  Sterimol/B3: 3.93125
  Sterimol/B4: 5.17937  Sterimol/L: 15.7151 
 
 Surface and Volume Properties
  Accessible surface: 512.709  Positive charged surface: 367.683  Negative charged surface: 145.026  Volume: 271
  Hydrophobic surface: 357.893  Hydrophilic surface: 154.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.