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COMGENEX-ZINC06683017

 MMsINC code: MMs01181174
Type: Neutral
Formula: C18H21N3O2S
SMILES:   s1ccnc1CN(C(=O)CN1Cc2c(cccc2)C1=O)CC(C)C
InChI:   InChI=1/C18H21N3O2S/c1-13(2)9-20(11-16-19-7-8-24-16)17(22)12-21-10-14-5-3-4-6-15(14)18(21)23/h3-8,13H,9-12H2,1-2H3

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Potential Energy
Epot(MMFF94)=81.4376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.451 g/mol  logS: -2.8141  SlogP: 3.3165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793834  Sterimol/B1: 2.56596  Sterimol/B2: 3.31338  Sterimol/B3: 4.08649
  Sterimol/B4: 9.63116  Sterimol/L: 15.1732 
 
 Surface and Volume Properties
  Accessible surface: 590.086  Positive charged surface: 374.569  Negative charged surface: 215.517  Volume: 328.75
  Hydrophobic surface: 482.742  Hydrophilic surface: 107.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.