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ANALYTICONDISCOVERY-ZINC04222610

 MMsINC code: MMs00031075
Type: Neutral
Formula: C25H38N2O3S
SMILES:   S1CCN(CC1)C(=O)C(C)C1Cc2c(CC1)c(cc(OCCN1CCOCC1)c2C)C
InChI:   InChI=1/C25H38N2O3S/c1-18-16-24(30-13-8-26-6-11-29-12-7-26)20(3)23-17-21(4-5-22(18)23)19(2)25(28)27-9-14-31-15-10-27/h16,19,21H,4-15,17H2,1-3H3/t19-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.656 g/mol  logS: -4.98736  SlogP: 3.33078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595523  Sterimol/B1: 1.969  Sterimol/B2: 3.54041  Sterimol/B3: 4.62295
  Sterimol/B4: 9.88899  Sterimol/L: 19.0604 
 
 Surface and Volume Properties
  Accessible surface: 746.568  Positive charged surface: 577.273  Negative charged surface: 169.295  Volume: 448.875
  Hydrophobic surface: 655.359  Hydrophilic surface: 91.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00031076
ANALYTICONDISCOVERY-ZINC04222610