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NCID-ZINC01865976

 MMsINC code: MMs02375149
Type: Neutral
Formula: C22H28N4S2
SMILES:   S=C(Nc1ccccc1)N(CC)C\C=C\CN(CC)C(=S)Nc1ccccc1
InChI:   InChI=1/C22H28N4S2/c1-3-25(21(27)23-19-13-7-5-8-14-19)17-11-12-18-26(4-2)22(28)24-20-15-9-6-10-16-20/h5-16H,3-4,17-18H2,1-2H3,(H,23,27)(H,24,28)/b12-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.626 g/mol  logS: -7.12126  SlogP: 4.9804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206268  Sterimol/B1: 3.29101  Sterimol/B2: 3.73449  Sterimol/B3: 6.28177
  Sterimol/B4: 8.88357  Sterimol/L: 13.8096 
 
 Surface and Volume Properties
  Accessible surface: 711.641  Positive charged surface: 441.199  Negative charged surface: 270.442  Volume: 414.75
  Hydrophobic surface: 574.881  Hydrophilic surface: 136.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.