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PUBCHEM-ZINC02033612

 MMsINC code: MMs02860083
Type: Neutral
Formula: C23H31N3O2S
SMILES:   S1c2c(N(c3c1cccc3)CCCN1CCN(CC1)CCO)cc(cc2)C(O)C
InChI:   InChI=1/C23H31N3O2S/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17-18,27-28H,4,9-16H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.586 g/mol  logS: -3.78228  SlogP: 3.4381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073435  Sterimol/B1: 2.53576  Sterimol/B2: 3.24196  Sterimol/B3: 4.18495
  Sterimol/B4: 12.0202  Sterimol/L: 17.1487 
 
 Surface and Volume Properties
  Accessible surface: 704.39  Positive charged surface: 504.926  Negative charged surface: 199.464  Volume: 410
  Hydrophobic surface: 540.198  Hydrophilic surface: 164.192
 
 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


MMs02860084
PUBCHEM-ZINC02033612