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CHEMDIV-ZINC03635483

 MMsINC code: MMs00912599
Type: Neutral
Formula: C23H25N5O3S
SMILES:   S(CC(O)COc1ccccc1)c1nc2c(ncnc2N)n1CCOc1ccc(cc1)C
InChI:   InChI=1/C23H25N5O3S/c1-16-7-9-19(10-8-16)30-12-11-28-22-20(21(24)25-15-26-22)27-23(28)32-14-17(29)13-31-18-5-3-2-4-6-18/h2-10,15,17,29H,11-14H2,1H3,(H2,24,25,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.551 g/mol  logS: -6.98205  SlogP: 3.59432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473305  Sterimol/B1: 2.35217  Sterimol/B2: 2.3797  Sterimol/B3: 5.49198
  Sterimol/B4: 11.282  Sterimol/L: 21.7443 
 
 Surface and Volume Properties
  Accessible surface: 797.109  Positive charged surface: 523.703  Negative charged surface: 273.406  Volume: 424.125
  Hydrophobic surface: 569.658  Hydrophilic surface: 227.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.