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PUBCHEM-ZINC06382032

 MMsINC code: MMs03696625
Type: Neutral
Formula: C21H33N3O2S
SMILES:   S(=O)(=O)(NC(CCCN(CC)CC)C)c1c2c(ccc1)c(N(C)C)ccc2
InChI:   InChI=1/C21H33N3O2S/c1-6-24(7-2)16-10-11-17(3)22-27(25,26)21-15-9-12-18-19(21)13-8-14-20(18)23(4)5/h8-9,12-15,17,22H,6-7,10-11,16H2,1-5H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.58 g/mol  logS: -4.31121  SlogP: 3.6946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589284  Sterimol/B1: 2.14336  Sterimol/B2: 3.85818  Sterimol/B3: 5.01787
  Sterimol/B4: 7.6807  Sterimol/L: 19.1676 
 
 Surface and Volume Properties
  Accessible surface: 683.836  Positive charged surface: 488.327  Negative charged surface: 190.406  Volume: 399.25
  Hydrophobic surface: 558.182  Hydrophilic surface: 125.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03696626
PUBCHEM-ZINC06382032