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COMGENEX-ZINC00964866

 MMsINC code: MMs01128654
Type: Neutral
Formula: C21H28N4O3S
SMILES:   s1cc(nc1CN(C(C)C)C(=O)Nc1ccccc1)C(=O)N1CC(OC(C1)C)C
InChI:   InChI=1/C21H28N4O3S/c1-14(2)25(21(27)22-17-8-6-5-7-9-17)12-19-23-18(13-29-19)20(26)24-10-15(3)28-16(4)11-24/h5-9,13-16H,10-12H2,1-4H3,(H,22,27)/t15-,16+

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Potential Energy
Epot(MMFF94)=116.372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.546 g/mol  logS: -3.58493  SlogP: 4.1014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811932  Sterimol/B1: 3.16164  Sterimol/B2: 3.83185  Sterimol/B3: 6.43949
  Sterimol/B4: 7.09681  Sterimol/L: 15.7984 
 
 Surface and Volume Properties
  Accessible surface: 637.609  Positive charged surface: 410.304  Negative charged surface: 227.306  Volume: 396.25
  Hydrophobic surface: 498.839  Hydrophilic surface: 138.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.