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CHEMBRIDGE-ZINC04918155

 MMsINC code: MMs00811624
Type: Neutral
Formula: C22H32N4O2S
SMILES:   S(CC(=O)NC(CC)C)C1=Nc2c(cccc2)C(=O)N1CCCN1CCCCC1
InChI:   InChI=1/C22H32N4O2S/c1-3-17(2)23-20(27)16-29-22-24-19-11-6-5-10-18(19)21(28)26(22)15-9-14-25-12-7-4-8-13-25/h5-6,10-11,17H,3-4,7-9,12-16H2,1-2H3,(H,23,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.8451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.59 g/mol  logS: -5.01587  SlogP: 3.6538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647661  Sterimol/B1: 2.76676  Sterimol/B2: 4.37969  Sterimol/B3: 4.85617
  Sterimol/B4: 10.4501  Sterimol/L: 18.5452 
 
 Surface and Volume Properties
  Accessible surface: 746.503  Positive charged surface: 538.272  Negative charged surface: 208.231  Volume: 414.375
  Hydrophobic surface: 606.55  Hydrophilic surface: 139.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00811625
CHEMBRIDGE-ZINC04918155