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COMGENEX-ZINC06868818

 MMsINC code: MMs01217192
Type: Neutral
Formula: C19H26N4OS
SMILES:   S(Cc1cc(ccc1)C(=O)N(CC)C)c1nc(C)c(C)c(n1)N(C)C
InChI:   InChI=1/C19H26N4OS/c1-7-23(6)18(24)16-10-8-9-15(11-16)12-25-19-20-14(3)13(2)17(21-19)22(4)5/h8-11H,7,12H2,1-6H3

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Potential Energy
Epot(MMFF94)=102.69 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.51 g/mol  logS: -4.75866  SlogP: 3.81004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914667  Sterimol/B1: 2.15699  Sterimol/B2: 4.41864  Sterimol/B3: 5.33456
  Sterimol/B4: 7.83357  Sterimol/L: 17.8253 
 
 Surface and Volume Properties
  Accessible surface: 667.111  Positive charged surface: 488.887  Negative charged surface: 178.223  Volume: 363.25
  Hydrophobic surface: 562.583  Hydrophilic surface: 104.528
 
 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.