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CHEMDIV-ZINC03017627

 MMsINC code: MMs00902448
Type: Neutral
Formula: C21H24N4O3S
SMILES:   s1c2N=CN(CC(=O)N3CCN(CC3)c3ccccc3OC)C(=O)c2c(C)c1C
InChI:   InChI=1/C21H24N4O3S/c1-14-15(2)29-20-19(14)21(27)25(13-22-20)12-18(26)24-10-8-23(9-11-24)16-6-4-5-7-17(16)28-3/h4-7,13H,8-12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.514 g/mol  logS: -4.40816  SlogP: 2.83794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345539  Sterimol/B1: 3.10485  Sterimol/B2: 3.35534  Sterimol/B3: 4.20649
  Sterimol/B4: 7.22057  Sterimol/L: 19.823 
 
 Surface and Volume Properties
  Accessible surface: 682.243  Positive charged surface: 465.451  Negative charged surface: 216.791  Volume: 381.875
  Hydrophobic surface: 578.505  Hydrophilic surface: 103.738
 
 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: no related molecules available.