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COMGENEX-ZINC04751670

 MMsINC code: MMs01156787
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9682 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: 0.0511853  Sterimol/B1: 3.69885  Sterimol/B2: 3.9868  Sterimol/B3: 4.65905
  Sterimol/B4: 5.18445  Sterimol/L: 19.0413 
 
 Surface and Volume Properties
  Accessible surface: 657.155  Positive charged surface: 433.885  Negative charged surface: 223.27  Volume: 371.625
  Hydrophobic surface: 509.777  Hydrophilic surface: 147.378
 
 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.