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ANALYTICONDISCOVERY-ZINC04222610

 MMsINC code: MMs00031076
Type: Ionized
Formula: C25H39N2O3S+
SMILES:   S1CCN(CC1)C(=O)C(C)C1Cc2c(CC1)c(cc(OCC[NH+]1CCOCC1)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/p+1/t19-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.664 g/mol  logS: -4.96297  SlogP: 1.91368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496592  Sterimol/B1: 1.969  Sterimol/B2: 3.44477  Sterimol/B3: 4.04671
  Sterimol/B4: 10.5381  Sterimol/L: 19.3726 
 
 Surface and Volume Properties
  Accessible surface: 759.595  Positive charged surface: 592.263  Negative charged surface: 167.332  Volume: 460.5
  Hydrophobic surface: 646.601  Hydrophilic surface: 112.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00031075
ANALYTICONDISCOVERY-ZINC04222610