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CHEMBLOCK-ZINC04149675

 MMsINC code: MMs00544109
Type: Neutral
Formula: C11H15N5OS
SMILES:   S(CC(=O)NCCCC)c1ncnc2[nH]cnc12
InChI:   InChI=1/C11H15N5OS/c1-2-3-4-12-8(17)5-18-11-9-10(14-6-13-9)15-7-16-11/h6-7H,2-5H2,1H3,(H,12,17)(H,13,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.9706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.341 g/mol  logS: -4.02137  SlogP: 1.3613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01046  Sterimol/B1: 2.37506  Sterimol/B2: 2.37557  Sterimol/B3: 4.26031
  Sterimol/B4: 4.32332  Sterimol/L: 18.295 
 
 Surface and Volume Properties
  Accessible surface: 514.319  Positive charged surface: 393.129  Negative charged surface: 121.19  Volume: 244.25
  Hydrophobic surface: 296.356  Hydrophilic surface: 217.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.