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CHEMDIV-ZINC04129067

 MMsINC code: MMs00928386
Type: Ionized
Formula: C25H35N4O4S+
SMILES:   s1cccc1C1N(C)C(=O)c2c(cc(OC)c(OC)c2)C1C(=O)NCCC[NH+]1CCN(CC1
)C
InChI:   InChI=1/C25H34N4O4S/c1-27-10-12-29(13-11-27)9-6-8-26-24(30)22-17-15-19(32-3)20(33-4)16-18(17)25(31)28(2)23(22)21-7-5-14-34-21/h5,7,14-16,22-23H,6,8-13H2,1-4H3,(H,26,30)/p+1/t22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.645 g/mol  logS: -3.45335  SlogP: 1.1079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656472  Sterimol/B1: 3.15464  Sterimol/B2: 5.47263  Sterimol/B3: 6.44113
  Sterimol/B4: 7.15179  Sterimol/L: 22.4557 
 
 Surface and Volume Properties
  Accessible surface: 809.33  Positive charged surface: 663.418  Negative charged surface: 145.912  Volume: 475.5
  Hydrophobic surface: 711.106  Hydrophilic surface: 98.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00928385
CHEMDIV-ZINC04129067