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PUBCHEM-ZINC06190374

 MMsINC code: MMs03590617
Type: Neutral
Formula: C26H20N5O4S+
SMILES:   S1\C(=C/c2cccnc2)\C(=O)N(CCNC(=O)C(=O)c2[n+]3c([nH]c2-c2cccc
c2)cccc3)C1=O
InChI:   InChI=1/C26H19N5O4S/c32-23(22-21(18-8-2-1-3-9-18)29-20-10-4-5-13-30(20)22)24(33)28-12-14-31-25(34)19(36-26(31)35)15-17-7-6-11-27-16-17/h1-11,13,15-16H,12,14H2,(H,28,33)/p+1/b19-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.543 g/mol  logS: -6.74447  SlogP: 2.8508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591878  Sterimol/B1: 2.39012  Sterimol/B2: 3.76681  Sterimol/B3: 4.36986
  Sterimol/B4: 11.1035  Sterimol/L: 18.6163 
 
 Surface and Volume Properties
  Accessible surface: 782.887  Positive charged surface: 462.645  Negative charged surface: 320.241  Volume: 443.625
  Hydrophobic surface: 550.113  Hydrophilic surface: 232.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 2
  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.