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CHEMDIV-ZINC02465312

 MMsINC code: MMs00878003
Type: Neutral
Formula: C19H27N3O2S
SMILES:   S(=O)(=O)(NCCCN1CC(CC(C1)C)C)c1c2ncccc2ccc1
InChI:   InChI=1/C19H27N3O2S/c1-15-12-16(2)14-22(13-15)11-5-10-21-25(23,24)18-8-3-6-17-7-4-9-20-19(17)18/h3-4,6-9,15-16,21H,5,10-14H2,1-2H3/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.51 g/mol  logS: -3.06875  SlogP: 2.8811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576961  Sterimol/B1: 2.33536  Sterimol/B2: 3.44245  Sterimol/B3: 5.11127
  Sterimol/B4: 7.42081  Sterimol/L: 16.5829 
 
 Surface and Volume Properties
  Accessible surface: 613.612  Positive charged surface: 409.083  Negative charged surface: 198.644  Volume: 349.875
  Hydrophobic surface: 486.958  Hydrophilic surface: 126.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00878004
CHEMDIV-ZINC02465312