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COMGENEX-ZINC04732339

 MMsINC code: MMs01155870
Type: Neutral
Formula: C19H26N4O2S
SMILES:   s1cc(nc1CN(CCC)C(=O)Nc1ccccc1C)C(=O)NCCC
InChI:   InChI=1/C19H26N4O2S/c1-4-10-20-18(24)16-13-26-17(21-16)12-23(11-5-2)19(25)22-15-9-7-6-8-14(15)3/h6-9,13H,4-5,10-12H2,1-3H3,(H,20,24)(H,22,25)

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Potential Energy
Epot(MMFF94)=44.5824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.509 g/mol  logS: -3.30903  SlogP: 4.30182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974709  Sterimol/B1: 3.62233  Sterimol/B2: 4.56117  Sterimol/B3: 5.93229
  Sterimol/B4: 7.7819  Sterimol/L: 16.7724 
 
 Surface and Volume Properties
  Accessible surface: 686.244  Positive charged surface: 440.272  Negative charged surface: 245.972  Volume: 368
  Hydrophobic surface: 567.405  Hydrophilic surface: 118.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.