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COMGENEX-ZINC06838487

 MMsINC code: MMs01216487
Type: Neutral
Formula: C25H32N2O2S
SMILES:   S1CC(=O)N(C1c1ccc(NC(=O)CCCCCC)cc1)c1ccccc1CCC
InChI:   InChI=1/C25H32N2O2S/c1-3-5-6-7-13-23(28)26-21-16-14-20(15-17-21)25-27(24(29)18-30-25)22-12-9-8-11-19(22)10-4-2/h8-9,11-12,14-17,25H,3-7,10,13,18H2,1-2H3,(H,26,28)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.609 g/mol  logS: -7.93334  SlogP: 6.42207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714887  Sterimol/B1: 3.10228  Sterimol/B2: 3.64628  Sterimol/B3: 6.23139
  Sterimol/B4: 6.6656  Sterimol/L: 22.4316 
 
 Surface and Volume Properties
  Accessible surface: 739.167  Positive charged surface: 499.923  Negative charged surface: 239.243  Volume: 432.375
  Hydrophobic surface: 586.902  Hydrophilic surface: 152.265
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.