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COMGENEX-ZINC04572265

 MMsINC code: MMs01147559
Type: Neutral
Formula: C18H24N4O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1ccc(cc1)CC)CCN(C)C
InChI:   InChI=1/C18H24N4O2S/c1-4-14-5-7-15(8-6-14)17(24)22(11-10-21(2)3)13-16(23)20-18-19-9-12-25-18/h5-9,12H,4,10-11,13H2,1-3H3,(H,19,20,23)

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Potential Energy
Epot(MMFF94)=101.078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.482 g/mol  logS: -3.77985  SlogP: 2.34797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774292  Sterimol/B1: 1.969  Sterimol/B2: 3.17731  Sterimol/B3: 5.23563
  Sterimol/B4: 10.5965  Sterimol/L: 15.9808 
 
 Surface and Volume Properties
  Accessible surface: 641.888  Positive charged surface: 448.294  Negative charged surface: 193.595  Volume: 351.5
  Hydrophobic surface: 526.486  Hydrophilic surface: 115.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01147560
COMGENEX-ZINC04572265