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OTAVA-ZINC00944189

 MMsINC code: MMs02557040
Type: Neutral
Formula: C22H24N4O4S
SMILES:   S(=O)(=O)(Nc1nc(nc(c1)C)C)c1ccc(NC(=O)COc2c(cccc2C)C)cc1
InChI:   InChI=1/C22H24N4O4S/c1-14-6-5-7-15(2)22(14)30-13-21(27)25-18-8-10-19(11-9-18)31(28,29)26-20-12-16(3)23-17(4)24-20/h5-12H,13H2,1-4H3,(H,25,27)(H,23,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.524 g/mol  logS: -4.93427  SlogP: 3.52858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778447  Sterimol/B1: 2.27247  Sterimol/B2: 5.13514  Sterimol/B3: 5.29397
  Sterimol/B4: 7.08233  Sterimol/L: 20.7884 
 
 Surface and Volume Properties
  Accessible surface: 720.372  Positive charged surface: 419.226  Negative charged surface: 301.146  Volume: 405.125
  Hydrophobic surface: 563.289  Hydrophilic surface: 157.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: no related molecules available.