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CHEMBRIDGE-ZINC04918851

 MMsINC code: MMs00811721
Type: Neutral
Formula: C22H31N5O2S
SMILES:   S(CC(=O)NC1CCCCC1C)c1nnc(n1CC)CNC(=O)c1cc(ccc1)C
InChI:   InChI=1/C22H31N5O2S/c1-4-27-19(13-23-21(29)17-10-7-8-15(2)12-17)25-26-22(27)30-14-20(28)24-18-11-6-5-9-16(18)3/h7-8,10,12,16,18H,4-6,9,11,13-14H2,1-3H3,(H,23,29)(H,24,28)/t16-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=51.4041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.589 g/mol  logS: -5.89299  SlogP: 3.85622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353745  Sterimol/B1: 1.969  Sterimol/B2: 2.51141  Sterimol/B3: 4.99634
  Sterimol/B4: 8.9732  Sterimol/L: 21.9232 
 
 Surface and Volume Properties
  Accessible surface: 762.302  Positive charged surface: 488.563  Negative charged surface: 273.739  Volume: 422.75
  Hydrophobic surface: 575.695  Hydrophilic surface: 186.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.