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COMGENEX-ZINC06677627

 MMsINC code: MMs01180107
Type: Neutral
Formula: C18H20N4OS
SMILES:   s1ccnc1CN(C(=O)c1n(cnc1)C)CCCc1ccccc1
InChI:   InChI=1/C18H20N4OS/c1-21-14-19-12-16(21)18(23)22(13-17-20-9-11-24-17)10-5-8-15-6-3-2-4-7-15/h2-4,6-7,9,11-12,14H,5,8,10,13H2,1H3

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Potential Energy
Epot(MMFF94)=119.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.451 g/mol  logS: -2.57666  SlogP: 3.77737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758918  Sterimol/B1: 2.18566  Sterimol/B2: 3.12532  Sterimol/B3: 3.83847
  Sterimol/B4: 10.2056  Sterimol/L: 15.6301 
 
 Surface and Volume Properties
  Accessible surface: 591.73  Positive charged surface: 401.699  Negative charged surface: 190.03  Volume: 326.375
  Hydrophobic surface: 529.541  Hydrophilic surface: 62.189
 
 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.