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IFLAB-ZINC02723851

 MMsINC code: MMs02002801
Type: Neutral
Formula: C18H14N4O2S2
SMILES:   S\1c2cc(NC(=O)C)ccc2N(C)/C/1=N/C(=O)c1cc2scnc2cc1
InChI:   InChI=1/C18H14N4O2S2/c1-10(23)20-12-4-6-14-16(8-12)26-18(22(14)2)21-17(24)11-3-5-13-15(7-11)25-9-19-13/h3-9H,1-2H3,(H,20,23)/b21-18+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.468 g/mol  logS: -5.25601  SlogP: 3.993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700681  Sterimol/B1: 3.52825  Sterimol/B2: 3.80057  Sterimol/B3: 4.22544
  Sterimol/B4: 5.5696  Sterimol/L: 18.7074 
 
 Surface and Volume Properties
  Accessible surface: 596.744  Positive charged surface: 314.327  Negative charged surface: 282.416  Volume: 328.375
  Hydrophobic surface: 389.53  Hydrophilic surface: 207.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.