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ASINEX-ZINC00711990

 MMsINC code: MMs00151857
Type: Ionized
Formula: C18H18NO5S2-
SMILES:   s1c(C)c(C)c(C(OCC)=O)c1NC(=O)CSc1ccccc1C(=O)[O-]
InChI:   InChI=1/C18H19NO5S2/c1-4-24-18(23)15-10(2)11(3)26-16(15)19-14(20)9-25-13-8-6-5-7-12(13)17(21)22/h5-8H,4,9H2,1-3H3,(H,19,20)(H,21,22)/p-1

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Potential Energy
Epot(MMFF94)=58.554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.476 g/mol  logS: -5.78037  SlogP: 2.63594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322313  Sterimol/B1: 2.09741  Sterimol/B2: 2.56812  Sterimol/B3: 4.21927
  Sterimol/B4: 9.72847  Sterimol/L: 16.5864 
 
 Surface and Volume Properties
  Accessible surface: 643.04  Positive charged surface: 341.33  Negative charged surface: 301.71  Volume: 349.75
  Hydrophobic surface: 458.311  Hydrophilic surface: 184.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00151856
ASINEX-ZINC00711990