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CHEMDIV-ZINC06798636

 MMsINC code: MMs01026982
Type: Neutral
Formula: C20H25N5O2S
SMILES:   s1c(nnc1N1CCC(CC1)C(=O)NC(C)c1ccccc1)N1CCCC1=O
InChI:   InChI=1/C20H25N5O2S/c1-14(15-6-3-2-4-7-15)21-18(27)16-9-12-24(13-10-16)19-22-23-20(28-19)25-11-5-8-17(25)26/h2-4,6-7,14,16H,5,8-13H2,1H3,(H,21,27)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.519 g/mol  logS: -4.75741  SlogP: 2.8542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037249  Sterimol/B1: 1.969  Sterimol/B2: 3.88289  Sterimol/B3: 5.38626
  Sterimol/B4: 5.83236  Sterimol/L: 21.7322 
 
 Surface and Volume Properties
  Accessible surface: 686.498  Positive charged surface: 443.034  Negative charged surface: 243.464  Volume: 377.125
  Hydrophobic surface: 535.691  Hydrophilic surface: 150.807
 
 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.