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COMGENEX-ZINC06868947

 MMsINC code: MMs01217382
Type: Neutral
Formula: C22H30N4O2S
SMILES:   S(Cc1cc(ccc1)C(=O)NCC1OCCC1)c1nc(cc(n1)N(C)C)C(C)C
InChI:   InChI=1/C22H30N4O2S/c1-15(2)19-12-20(26(3)4)25-22(24-19)29-14-16-7-5-8-17(11-16)21(27)23-13-18-9-6-10-28-18/h5,7-8,11-12,15,18H,6,9-10,13-14H2,1-4H3,(H,23,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.574 g/mol  logS: -5.47553  SlogP: 4.1335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474706  Sterimol/B1: 2.26615  Sterimol/B2: 3.27429  Sterimol/B3: 6.03929
  Sterimol/B4: 8.47001  Sterimol/L: 22.3083 
 
 Surface and Volume Properties
  Accessible surface: 765.459  Positive charged surface: 556.378  Negative charged surface: 209.081  Volume: 415.125
  Hydrophobic surface: 601.23  Hydrophilic surface: 164.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.