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NCID-ZINC01697226

 MMsINC code: MMs02327838
Type: Neutral
Formula: C24H33N3O2S
SMILES:   S1c2c(N(c3c1cccc3)CCCN1CCN(CC1)CCO)cc(cc2)C(O)CC
InChI:   InChI=1/C24H33N3O2S/c1-2-22(29)19-8-9-24-21(18-19)27(20-6-3-4-7-23(20)30-24)11-5-10-25-12-14-26(15-13-25)16-17-28/h3-4,6-9,18,22,28-29H,2,5,10-17H2,1H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.613 g/mol  logS: -3.98405  SlogP: 3.8282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723779  Sterimol/B1: 1.99657  Sterimol/B2: 3.39734  Sterimol/B3: 4.11359
  Sterimol/B4: 13.2471  Sterimol/L: 17.2116 
 
 Surface and Volume Properties
  Accessible surface: 733.902  Positive charged surface: 529.186  Negative charged surface: 204.716  Volume: 426.125
  Hydrophobic surface: 577.145  Hydrophilic surface: 156.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02327839
NCID-ZINC01697226