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PUBCHEM-ZINC02948982

 MMsINC code: MMs02964955
Type: Neutral
Formula: C25H24N4O4S
SMILES:   S=C1N=C(NCc2ccc(cc2)C(=O)Nc2cc(OC)c(OC)c(OC)c2)c2c(N1)cccc2
InChI:   InChI=1/C25H24N4O4S/c1-31-20-12-17(13-21(32-2)22(20)33-3)27-24(30)16-10-8-15(9-11-16)14-26-23-18-6-4-5-7-19(18)28-25(34)29-23/h4-13H,14H2,1-3H3,(H,27,30)(H2,26,28,29,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.557 g/mol  logS: -7.15666  SlogP: 4.4779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349296  Sterimol/B1: 2.27241  Sterimol/B2: 2.73417  Sterimol/B3: 6.0231
  Sterimol/B4: 9.29393  Sterimol/L: 22.9178 
 
 Surface and Volume Properties
  Accessible surface: 790.454  Positive charged surface: 525.274  Negative charged surface: 265.18  Volume: 441.125
  Hydrophobic surface: 608.505  Hydrophilic surface: 181.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.