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COMGENEX-ZINC04926221

 MMsINC code: MMs01170005
Type: Neutral
Formula: C22H29N5O2S
SMILES:   S(C)c1ccc(NC(=O)N2Cc3c(nc(nc3N3CC(OC(C3)C)C)C)CC2)cc1
InChI:   InChI=1/C22H29N5O2S/c1-14-11-27(12-15(2)29-14)21-19-13-26(10-9-20(19)23-16(3)24-21)22(28)25-17-5-7-18(30-4)8-6-17/h5-8,14-15H,9-13H2,1-4H3,(H,25,28)/t14-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=116.148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.573 g/mol  logS: -4.52801  SlogP: 3.97709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816536  Sterimol/B1: 2.55172  Sterimol/B2: 2.70193  Sterimol/B3: 5.71812
  Sterimol/B4: 9.15527  Sterimol/L: 18.4717 
 
 Surface and Volume Properties
  Accessible surface: 713.779  Positive charged surface: 483.96  Negative charged surface: 229.819  Volume: 410.875
  Hydrophobic surface: 562.178  Hydrophilic surface: 151.601
 
 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.