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CHEMDIV-ZINC07006069

 MMsINC code: MMs01071222
Type: Neutral
Formula: C19H25N5OS
SMILES:   s1c(nnc1-n1cccc1C(=O)NCCC=1CCCCC=1)N1CCCC1
InChI:   InChI=1/C19H25N5OS/c25-17(20-11-10-15-7-2-1-3-8-15)16-9-6-14-24(16)19-22-21-18(26-19)23-12-4-5-13-23/h6-7,9,14H,1-5,8,10-13H2,(H,20,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.509 g/mol  logS: -4.83211  SlogP: 3.5493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352247  Sterimol/B1: 2.56266  Sterimol/B2: 3.2668  Sterimol/B3: 3.64488
  Sterimol/B4: 10.4712  Sterimol/L: 18.456 
 
 Surface and Volume Properties
  Accessible surface: 664.164  Positive charged surface: 454.883  Negative charged surface: 209.281  Volume: 359.625
  Hydrophobic surface: 536.986  Hydrophilic surface: 127.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.