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NCID-ZINC04974776

 MMsINC code: MMs02422825
Type: Neutral
Formula: C25H20N4S3
SMILES:   S(c1ccccc1NNC(=S)N=Nc1ccccc1Sc1ccccc1)c1ccccc1
InChI:   InChI=1/C25H20N4S3/c30-25(28-26-21-15-7-9-17-23(21)31-19-11-3-1-4-12-19)29-27-22-16-8-10-18-24(22)32-20-13-5-2-6-14-20/h1-18,26H,(H,28,30)/b29-27+

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Potential Energy
Epot(MMFF94)=145.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.661 g/mol  logS: -9.94741  SlogP: 7.9743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303885  Sterimol/B1: 2.11017  Sterimol/B2: 3.66084  Sterimol/B3: 3.79507
  Sterimol/B4: 9.8285  Sterimol/L: 21.0056 
 
 Surface and Volume Properties
  Accessible surface: 773.113  Positive charged surface: 373.515  Negative charged surface: 399.598  Volume: 437.875
  Hydrophobic surface: 622.346  Hydrophilic surface: 150.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.