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ENAMINE-ZINC05267721

 MMsINC code: MMs01605956
Type: Neutral
Formula: C13H13N5OS3
SMILES:   s1c(nnc1SCC=1NC(=O)c2c3CCCCc3sc2N=1)N
InChI:   InChI=1/C13H13N5OS3/c14-12-17-18-13(22-12)20-5-8-15-10(19)9-6-3-1-2-4-7(6)21-11(9)16-8/h1-5H2,(H2,14,17)(H,15,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.3843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.479 g/mol  logS: -6.32184  SlogP: 2.62624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011063  Sterimol/B1: 2.54531  Sterimol/B2: 3.35373  Sterimol/B3: 4.00885
  Sterimol/B4: 4.81545  Sterimol/L: 19.0294 
 
 Surface and Volume Properties
  Accessible surface: 554.35  Positive charged surface: 320.892  Negative charged surface: 233.459  Volume: 290.75
  Hydrophobic surface: 313.687  Hydrophilic surface: 240.663
 
 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.