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COMGENEX-ZINC04793812

 MMsINC code: MMs01161209
Type: Neutral
Formula: C21H31N3O2S
SMILES:   S1CC(NC12CCN(CC2)C(=O)c1ccc(cc1)CC)C(=O)NC(CC)C
InChI:   InChI=1/C21H31N3O2S/c1-4-15(3)22-19(25)18-14-27-21(23-18)10-12-24(13-11-21)20(26)17-8-6-16(5-2)7-9-17/h6-9,15,18,23H,4-5,10-14H2,1-3H3,(H,22,25)/t15-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.564 g/mol  logS: -4.95892  SlogP: 2.80097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563503  Sterimol/B1: 2.27037  Sterimol/B2: 3.01687  Sterimol/B3: 4.80787
  Sterimol/B4: 7.70406  Sterimol/L: 19.4842 
 
 Surface and Volume Properties
  Accessible surface: 684.805  Positive charged surface: 461.036  Negative charged surface: 223.77  Volume: 392.625
  Hydrophobic surface: 515.192  Hydrophilic surface: 169.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.