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COMGENEX-ZINC04751672

 MMsINC code: MMs01156788
Type: Neutral
Formula: C20H29N3O2S
SMILES:   S1CC(NC12CCN(CC2)C(=O)c1ccc(cc1)C)C(=O)NC(CC)C
InChI:   InChI=1/C20H29N3O2S/c1-4-15(3)21-18(24)17-13-26-20(22-17)9-11-23(12-10-20)19(25)16-7-5-14(2)6-8-16/h5-8,15,17,22H,4,9-13H2,1-3H3,(H,21,24)/t15-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.537 g/mol  logS: -4.4437  SlogP: 2.54702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051872  Sterimol/B1: 2.26904  Sterimol/B2: 3.44515  Sterimol/B3: 4.31763
  Sterimol/B4: 8.24594  Sterimol/L: 17.9891 
 
 Surface and Volume Properties
  Accessible surface: 663.148  Positive charged surface: 438.825  Negative charged surface: 224.323  Volume: 375
  Hydrophobic surface: 515.786  Hydrophilic surface: 147.362
 
 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.