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PUBCHEM-ZINC02842981

 MMsINC code: MMs02935785
Type: Neutral
Formula: C25H24N4O5S3
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(N(S(=O)(=O)C)Cc3ccccc3C)c
c2)cc1
InChI:   InChI=1/C25H24N4O5S3/c1-18-5-3-4-6-20(18)17-29(36(2,31)32)22-11-7-19(8-12-22)24(30)27-21-9-13-23(14-10-21)37(33,34)28-25-26-15-16-35-25/h3-16H,17H2,1-2H3,(H,26,28)(H,27,30)

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Potential Energy
Epot(MMFF94)=118.051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 556.688 g/mol  logS: -6.64346  SlogP: 4.73722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049822  Sterimol/B1: 3.17439  Sterimol/B2: 3.94535  Sterimol/B3: 5.68107
  Sterimol/B4: 6.08243  Sterimol/L: 21.9644 
 
 Surface and Volume Properties
  Accessible surface: 776.571  Positive charged surface: 400.659  Negative charged surface: 375.912  Volume: 471.625
  Hydrophobic surface: 561.844  Hydrophilic surface: 214.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.