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PUBCHEM-ZINC05800334

 MMsINC code: MMs03391858
Type: Ionized
Formula: C21H24N4O3S+2
SMILES:   s1cccc1C\1N(CC[NH+](C)C)C(=O)C(=O)/C/1=C(\O)/c1[n+]2c([nH]c1
C)cccc2
InChI:   InChI=1/C21H22N4O3S/c1-13-17(24-9-5-4-8-15(24)22-13)19(26)16-18(14-7-6-12-29-14)25(11-10-23(2)3)21(28)20(16)27/h4-9,12,18H,10-11H2,1-3H3,(H,26,27)/p+2/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.514 g/mol  logS: -4.2071  SlogP: 0.78502  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0877991  Sterimol/B1: 2.12803  Sterimol/B2: 3.15482  Sterimol/B3: 4.90477
  Sterimol/B4: 9.06101  Sterimol/L: 17.2058 
 
 Surface and Volume Properties
  Accessible surface: 657.855  Positive charged surface: 452.381  Negative charged surface: 205.474  Volume: 391
  Hydrophobic surface: 461.592  Hydrophilic surface: 196.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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:


MMs03391855
PUBCHEM-ZINC05800334