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CHEMDIV-ZINC04939084

 MMsINC code: MMs00971707
Type: Neutral
Formula: C22H28N4O2S
SMILES:   s1c-2c(cc1C(=O)NCCCN1CCN(CC1)C)C(=O)N(c1c-2cccc1)CC
InChI:   InChI=1/C22H28N4O2S/c1-3-26-18-8-5-4-7-16(18)20-17(22(26)28)15-19(29-20)21(27)23-9-6-10-25-13-11-24(2)12-14-25/h4-5,7-8,15H,3,6,9-14H2,1-2H3,(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.558 g/mol  logS: -4.42496  SlogP: 2.7625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01439  Sterimol/B1: 2.33232  Sterimol/B2: 3.69782  Sterimol/B3: 4.08628
  Sterimol/B4: 7.26485  Sterimol/L: 22.3649 
 
 Surface and Volume Properties
  Accessible surface: 712.277  Positive charged surface: 506.416  Negative charged surface: 205.862  Volume: 398.375
  Hydrophobic surface: 607.867  Hydrophilic surface: 104.41
 
 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


MMs00971708
CHEMDIV-ZINC04939084