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PUBCHEM-ZINC04912379

 MMsINC code: MMs03182992
Type: Neutral
Formula: C21H21N3O3S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1c2c(ccc1)cccc2)CC1OCCC1
InChI:   InChI=1/C21H21N3O3S/c25-19(23-21-22-10-12-28-21)14-24(13-16-7-4-11-27-16)20(26)18-9-3-6-15-5-1-2-8-17(15)18/h1-3,5-6,8-10,12,16H,4,7,11,13-14H2,(H,22,23,25)/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.483 g/mol  logS: -5.46572  SlogP: 3.5562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163455  Sterimol/B1: 2.26651  Sterimol/B2: 3.37196  Sterimol/B3: 6.335
  Sterimol/B4: 8.51114  Sterimol/L: 17.5554 
 
 Surface and Volume Properties
  Accessible surface: 648.176  Positive charged surface: 408.67  Negative charged surface: 231.106  Volume: 367.875
  Hydrophobic surface: 555.992  Hydrophilic surface: 92.184
 
 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.