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PUBCHEM-ZINC06883913

 MMsINC code: MMs03888141
Type: Ionized
Formula: C16H21N2O2S2+
SMILES:   S1C2C(CC[NH+](C2)C(C)C)=C(S(=O)(=O)c2ccccc2)C1=N
InChI:   InChI=1/C16H20N2O2S2/c1-11(2)18-9-8-13-14(10-18)21-16(17)15(13)22(19,20)12-6-4-3-5-7-12/h3-7,11,14,17H,8-10H2,1-2H3/p+1/b17-16+/t14-/m0/s1

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=59.8967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.488 g/mol  logS: -4.394  SlogP: 1.50407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15259  Sterimol/B1: 3.29124  Sterimol/B2: 3.99496  Sterimol/B3: 4.65928
  Sterimol/B4: 7.41386  Sterimol/L: 13.393 
 
 Surface and Volume Properties
  Accessible surface: 524.697  Positive charged surface: 291.91  Negative charged surface: 232.787  Volume: 311.875
  Hydrophobic surface: 330.501  Hydrophilic surface: 194.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03888137
PUBCHEM-ZINC06883913