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CHEMDIV-ZINC03007164

 MMsINC code: MMs00901084
Type: Neutral
Formula: C26H35N3O5S2
SMILES:   s1c2c(CCN(C2)C(C)C)c(C(OCC)=O)c1NC(=O)c1ccc(S(=O)(=O)N2CCC(C
C2)C)cc1
InChI:   InChI=1/C26H35N3O5S2/c1-5-34-26(31)23-21-12-13-28(17(2)3)16-22(21)35-25(23)27-24(30)19-6-8-20(9-7-19)36(32,33)29-14-10-18(4)11-15-29/h6-9,17-18H,5,10-16H2,1-4H3,(H,27,30)

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Potential Energy
Epot(MMFF94)=102.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 533.714 g/mol  logS: -6.07441  SlogP: 4.63057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747803  Sterimol/B1: 2.48079  Sterimol/B2: 4.96301  Sterimol/B3: 5.43345
  Sterimol/B4: 9.9527  Sterimol/L: 20.6462 
 
 Surface and Volume Properties
  Accessible surface: 835.944  Positive charged surface: 546.309  Negative charged surface: 289.635  Volume: 496.875
  Hydrophobic surface: 628.048  Hydrophilic surface: 207.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00901085
CHEMDIV-ZINC03007164