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COMGENEX-ZINC04874478

 MMsINC code: MMs01164748
Type: Neutral
Formula: C24H33N3O2S
SMILES:   s1c2c(cc1)C(N(CC2)C(=O)CN(CCCC)C(=O)NCCCC)c1ccccc1
InChI:   InChI=1/C24H33N3O2S/c1-3-5-14-25-24(29)26(15-6-4-2)18-22(28)27-16-12-21-20(13-17-30-21)23(27)19-10-8-7-9-11-19/h7-11,13,17,23H,3-6,12,14-16,18H2,1-2H3,(H,25,29)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.613 g/mol  logS: -5.17966  SlogP: 4.92947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109896  Sterimol/B1: 3.69477  Sterimol/B2: 4.19329  Sterimol/B3: 6.05306
  Sterimol/B4: 9.41984  Sterimol/L: 18.0004 
 
 Surface and Volume Properties
  Accessible surface: 766.201  Positive charged surface: 503.487  Negative charged surface: 262.714  Volume: 435
  Hydrophobic surface: 669.067  Hydrophilic surface: 97.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.