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ACROSORGANICS-ZINC04235524

 MMsINC code: MMs00016775
Type: Ionized
Formula: C27H29N2O7S2-
SMILES:   S(=O)(=O)([O-])c1cc(S(=O)(=O)[O-])ccc1C=1c2c(OC3=CC(=[N+](CC
)CC)C=CC=13)cc(N(CC)CC)cc2
InChI:   InChI=1/C27H30N2O7S2/c1-5-28(6-2)18-9-12-21-24(15-18)36-25-16-19(29(7-3)8-4)10-13-22(25)27(21)23-14-11-20(37(30,31)32)17-26(23)38(33,34)35/h9-17H,5-8H2,1-4H3,(H-,30,31,32,33,34,35)/p-1

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Potential Energy
Epot(MMFF94)=121.054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 557.668 g/mol  logS: -7.17197  SlogP: 3.29959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888331  Sterimol/B1: 2.95979  Sterimol/B2: 5.85145  Sterimol/B3: 7.22024
  Sterimol/B4: 9.55235  Sterimol/L: 17.4467 
 
 Surface and Volume Properties
  Accessible surface: 794.524  Positive charged surface: 443.46  Negative charged surface: 348.922  Volume: 498.5
  Hydrophobic surface: 507.436  Hydrophilic surface: 287.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 6  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00016774
ACROSORGANICS-ZINC04235524