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PUBCHEM-ZINC02474549

 MMsINC code: MMs02888774
Type: Neutral
Formula: C18H14N4O3S4
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)CSc2sc3c(n2)cccc3)cc1
InChI:   InChI=1/C18H14N4O3S4/c23-16(11-27-18-21-14-3-1-2-4-15(14)28-18)20-12-5-7-13(8-6-12)29(24,25)22-17-19-9-10-26-17/h1-10H,11H2,(H,19,22)(H,20,23)

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Potential Energy
Epot(MMFF94)=69.7509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.599 g/mol  logS: -6.82277  SlogP: 4.2844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017741  Sterimol/B1: 3.13311  Sterimol/B2: 3.90458  Sterimol/B3: 5.00092
  Sterimol/B4: 5.25122  Sterimol/L: 21.7049 
 
 Surface and Volume Properties
  Accessible surface: 686.825  Positive charged surface: 341.08  Negative charged surface: 345.744  Volume: 372.5
  Hydrophobic surface: 455.55  Hydrophilic surface: 231.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.