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PUBCHEM-ZINC04660943

 MMsINC code: MMs03148916
Type: Neutral
Formula: C19H26N2O5S
SMILES:   S(CC(OCC)=O)c1ccc(cc1[N+](=O)[O-])C(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C19H26N2O5S/c1-4-26-18(22)11-27-17-9-8-14(10-16(17)21(24)25)19(23)20-15-7-5-6-12(2)13(15)3/h8-10,12-13,15H,4-7,11H2,1-3H3,(H,20,23)/t12-,13+,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.492 g/mol  logS: -6.26615  SlogP: 3.8045  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.037581  Sterimol/B1: 2.12297  Sterimol/B2: 3.51304  Sterimol/B3: 4.3864
  Sterimol/B4: 9.78572  Sterimol/L: 20.1969 
 
 Surface and Volume Properties
  Accessible surface: 674.474  Positive charged surface: 412.236  Negative charged surface: 262.238  Volume: 366.5
  Hydrophobic surface: 445.968  Hydrophilic surface: 228.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Ions/Tautomers related molecules: no related molecules available.