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ENAMINE-ZINC03350455

 MMsINC code: MMs01389239
Type: Neutral
Formula: C19H19N5OS
SMILES:   s1c2CCCCc2c2c1nc(nc2N1CC(=O)NCC1)-c1cccnc1
InChI:   InChI=1/C19H19N5OS/c25-15-11-24(9-8-21-15)18-16-13-5-1-2-6-14(13)26-19(16)23-17(22-18)12-4-3-7-20-10-12/h3-4,7,10H,1-2,5-6,8-9,11H2,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.461 g/mol  logS: -5.62908  SlogP: 2.56824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697631  Sterimol/B1: 3.442  Sterimol/B2: 3.96452  Sterimol/B3: 4.09892
  Sterimol/B4: 8.04298  Sterimol/L: 16.0507 
 
 Surface and Volume Properties
  Accessible surface: 585.803  Positive charged surface: 406.841  Negative charged surface: 169.244  Volume: 334.25
  Hydrophobic surface: 456.342  Hydrophilic surface: 129.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.