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PUBCHEM-ZINC02680335

 MMsINC code: MMs02909535
Type: Neutral
Formula: C23H22N4O5S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)CCCCCN2C(=O)c3c(cccc3)C2=O)cc1
InChI:   InChI=1/C23H22N4O5S2/c28-20(8-2-1-5-14-27-21(29)18-6-3-4-7-19(18)22(27)30)25-16-9-11-17(12-10-16)34(31,32)26-23-24-13-15-33-23/h3-4,6-7,9-13,15H,1-2,5,8,14H2,(H,24,26)(H,25,28)

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Potential Energy
Epot(MMFF94)=59.0507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.584 g/mol  logS: -5.5516  SlogP: 3.739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279499  Sterimol/B1: 3.32058  Sterimol/B2: 3.80683  Sterimol/B3: 4.66856
  Sterimol/B4: 5.68999  Sterimol/L: 24.5577 
 
 Surface and Volume Properties
  Accessible surface: 783.458  Positive charged surface: 448.517  Negative charged surface: 334.941  Volume: 428
  Hydrophobic surface: 550.567  Hydrophilic surface: 232.891
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.