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COMGENEX-ZINC04782281

 MMsINC code: MMs01160714
Type: Neutral
Formula: C21H33N3O2S
SMILES:   S1CC(N(C(=O)C)C1c1ccccc1)C(=O)NC(CCCN(CC)CC)C
InChI:   InChI=1/C21H33N3O2S/c1-5-23(6-2)14-10-11-16(3)22-20(26)19-15-27-21(24(19)17(4)25)18-12-8-7-9-13-18/h7-9,12-13,16,19,21H,5-6,10-11,14-15H2,1-4H3,(H,22,26)/t16-,19+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.58 g/mol  logS: -3.90946  SlogP: 3.3713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124042  Sterimol/B1: 2.80103  Sterimol/B2: 3.01857  Sterimol/B3: 6.10348
  Sterimol/B4: 9.15493  Sterimol/L: 16.5706 
 
 Surface and Volume Properties
  Accessible surface: 708.256  Positive charged surface: 480.464  Negative charged surface: 227.793  Volume: 401.375
  Hydrophobic surface: 561.979  Hydrophilic surface: 146.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01160715
COMGENEX-ZINC04782281