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PUBCHEM-ZINC06907291

 MMsINC code: MMs03897720
Type: Neutral
Formula: C21H21N5O2S
SMILES:   S1\C(=N\c2nc[nH]c2C(=O)N)\N(C(O)(C1(C)C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H21N5O2S/c1-20(2)21(28,14-9-5-3-6-10-14)26(15-11-7-4-8-12-15)19(29-20)25-18-16(17(22)27)23-13-24-18/h3-13,28H,1-2H3,(H2,22,27)(H,23,24)/b25-19-/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.498 g/mol  logS: -6.19255  SlogP: 3.6849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194307  Sterimol/B1: 2.54477  Sterimol/B2: 2.55838  Sterimol/B3: 6.76214
  Sterimol/B4: 9.66786  Sterimol/L: 15.5057 
 
 Surface and Volume Properties
  Accessible surface: 621.194  Positive charged surface: 405.644  Negative charged surface: 215.55  Volume: 373.625
  Hydrophobic surface: 413.128  Hydrophilic surface: 208.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.