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CHEMDIV-ZINC07006063

 MMsINC code: MMs01071217
Type: Neutral
Formula: C16H22N6OS
SMILES:   s1c(nnc1-n1cccc1C(=O)N1CCN(CC1)C)N1CCCC1
InChI:   InChI=1/C16H22N6OS/c1-19-9-11-20(12-10-19)14(23)13-5-4-8-22(13)16-18-17-15(24-16)21-6-2-3-7-21/h4-5,8H,2-3,6-7,9-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.459 g/mol  logS: -2.8055  SlogP: 1.3166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445559  Sterimol/B1: 2.35004  Sterimol/B2: 2.45599  Sterimol/B3: 4.76588
  Sterimol/B4: 8.46928  Sterimol/L: 17.1596 
 
 Surface and Volume Properties
  Accessible surface: 590.572  Positive charged surface: 439.111  Negative charged surface: 151.461  Volume: 323.125
  Hydrophobic surface: 481.767  Hydrophilic surface: 108.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01071218
CHEMDIV-ZINC07006063