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PUBCHEM-ZINC01572740

 MMsINC code: MMs02814924
Type: Neutral
Formula: C26H28N6S2
SMILES:   S=C(Nc1nc2c(cc(cc2)C)cc1)NCCCCNC(=S)Nc1nc2c(cc(cc2)C)cc1
InChI:   InChI=1/C26H28N6S2/c1-17-5-9-21-19(15-17)7-11-23(29-21)31-25(33)27-13-3-4-14-28-26(34)32-24-12-8-20-16-18(2)6-10-22(20)30-24/h5-12,15-16H,3-4,13-14H2,1-2H3,(H2,27,29,31,33)(H2,28,30,32,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.684 g/mol  logS: -8.8501  SlogP: 5.45304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00313348  Sterimol/B1: 2.53618  Sterimol/B2: 2.92171  Sterimol/B3: 3.74412
  Sterimol/B4: 6.21021  Sterimol/L: 28.7372 
 
 Surface and Volume Properties
  Accessible surface: 829.844  Positive charged surface: 508.387  Negative charged surface: 311.31  Volume: 468.25
  Hydrophobic surface: 623.343  Hydrophilic surface: 206.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.