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CHEMDIV-ZINC04960038

 MMsINC code: MMs00973880
Type: Neutral
Formula: C19H33N5O2S
SMILES:   s1cccc1C(N1CCN(CC1)CC)C(NC(=O)C(=O)NCCN(C)C)C
InChI:   InChI=1/C19H33N5O2S/c1-5-23-10-12-24(13-11-23)17(16-7-6-14-27-16)15(2)21-19(26)18(25)20-8-9-22(3)4/h6-7,14-15,17H,5,8-13H2,1-4H3,(H,20,25)(H,21,26)/t15-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.572 g/mol  logS: -2.00718  SlogP: 0.7047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413215  Sterimol/B1: 2.50719  Sterimol/B2: 3.26122  Sterimol/B3: 5.1442
  Sterimol/B4: 8.04522  Sterimol/L: 21.8437 
 
 Surface and Volume Properties
  Accessible surface: 704.595  Positive charged surface: 542.766  Negative charged surface: 161.829  Volume: 396.5
  Hydrophobic surface: 576.313  Hydrophilic surface: 128.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00973881
CHEMDIV-ZINC04960038