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CHEMDIV-ZINC03007144

 MMsINC code: MMs00901075
Type: Ionized
Formula: C25H34N3O5S2+
SMILES:   s1c2c(CC[NH+](C2)C(C)C)c(C(OC)=O)c1NC(=O)c1ccc(S(=O)(=O)N2CC
CCCC2)cc1
InChI:   InChI=1/C25H33N3O5S2/c1-17(2)27-15-12-20-21(16-27)34-24(22(20)25(30)33-3)26-23(29)18-8-10-19(11-9-18)35(31,32)28-13-6-4-5-7-14-28/h8-11,17H,4-7,12-16H2,1-3H3,(H,26,29)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.695 g/mol  logS: -5.40936  SlogP: 2.96747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455226  Sterimol/B1: 2.28767  Sterimol/B2: 3.72651  Sterimol/B3: 5.3886
  Sterimol/B4: 9.57507  Sterimol/L: 22.1277 
 
 Surface and Volume Properties
  Accessible surface: 807.825  Positive charged surface: 561.412  Negative charged surface: 246.413  Volume: 485
  Hydrophobic surface: 634.989  Hydrophilic surface: 172.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  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: 1
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Parent related molecule:


MMs00901074
CHEMDIV-ZINC03007144