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CHEMDIV-ZINC06749575

 MMsINC code: MMs01012291
Type: Neutral
Formula: C20H26N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3CC)CC(=O)N2CCC(CC2)C)cc1CC
InChI:   InChI=1/C20H26N4O2S/c1-4-14-10-15-17(27-14)11-16-20(26)23(21-18(5-2)24(15)16)12-19(25)22-8-6-13(3)7-9-22/h10-11,13H,4-9,12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.52 g/mol  logS: -4.18748  SlogP: 3.55107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538844  Sterimol/B1: 2.40198  Sterimol/B2: 4.90222  Sterimol/B3: 5.02916
  Sterimol/B4: 5.72856  Sterimol/L: 19.7859 
 
 Surface and Volume Properties
  Accessible surface: 660.895  Positive charged surface: 449.772  Negative charged surface: 211.123  Volume: 372.875
  Hydrophobic surface: 512.913  Hydrophilic surface: 147.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.