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CHEMDIV-ZINC04790020

 MMsINC code: MMs00955720
Type: Neutral
Formula: C26H24N4O5S
SMILES:   s1c2c(NC(=O)N(C2=O)c2ccc(cc2)CC(=O)N2CCN(CC2)Cc2cc3OCOc3cc2)
cc1
InChI:   InChI=1/C26H24N4O5S/c31-23(29-10-8-28(9-11-29)15-18-3-6-21-22(13-18)35-16-34-21)14-17-1-4-19(5-2-17)30-25(32)24-20(7-12-36-24)27-26(30)33/h1-7,12-13H,8-11,14-16H2,(H,27,33)

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Potential Energy
Epot(MMFF94)=134.344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.567 g/mol  logS: -5.33378  SlogP: 3.82237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270433  Sterimol/B1: 2.66535  Sterimol/B2: 3.86617  Sterimol/B3: 4.8322
  Sterimol/B4: 5.3305  Sterimol/L: 25.5243 
 
 Surface and Volume Properties
  Accessible surface: 786.921  Positive charged surface: 493.019  Negative charged surface: 293.902  Volume: 450.625
  Hydrophobic surface: 601.623  Hydrophilic surface: 185.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00955721
CHEMDIV-ZINC04790020