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IFLAB-ZINC04061737

 MMsINC code: MMs02010882
Type: Ionized
Formula: C23H34N3O2S+
SMILES:   s1cccc1C([NH+]1CCN(CC1)c1ccc(OC)cc1)C(NC(=O)C(C)(C)C)C
InChI:   InChI=1/C23H33N3O2S/c1-17(24-22(27)23(2,3)4)21(20-7-6-16-29-20)26-14-12-25(13-15-26)18-8-10-19(28-5)11-9-18/h6-11,16-17,21H,12-15H2,1-5H3,(H,24,27)/p+1/t17-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.61 g/mol  logS: -4.07203  SlogP: 2.8492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825988  Sterimol/B1: 2.22523  Sterimol/B2: 5.7702  Sterimol/B3: 6.17647
  Sterimol/B4: 6.62253  Sterimol/L: 19.7043 
 
 Surface and Volume Properties
  Accessible surface: 706.474  Positive charged surface: 496.757  Negative charged surface: 209.717  Volume: 430.375
  Hydrophobic surface: 597.111  Hydrophilic surface: 109.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02010881
IFLAB-ZINC04061737