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CHEMDIV-ZINC04676281

 MMsINC code: MMs00941522
Type: Neutral
Formula: C21H35N3O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCC(CN(CC)CC)C)c1ccc(cc1)C
InChI:   InChI=1/C21H35N3O3S/c1-5-23(6-2)15-18(4)14-22-21(25)19-8-7-13-24(16-19)28(26,27)20-11-9-17(3)10-12-20/h9-12,18-19H,5-8,13-16H2,1-4H3,(H,22,25)/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.9765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.595 g/mol  logS: -3.20964  SlogP: 2.48982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664894  Sterimol/B1: 4.23086  Sterimol/B2: 4.27076  Sterimol/B3: 4.3644
  Sterimol/B4: 7.26003  Sterimol/L: 18.1028 
 
 Surface and Volume Properties
  Accessible surface: 721.731  Positive charged surface: 490.77  Negative charged surface: 230.961  Volume: 409.375
  Hydrophobic surface: 565.576  Hydrophilic surface: 156.155
 
 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


MMs00941523
CHEMDIV-ZINC04676281