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CHEMDIV-ZINC02758949

 MMsINC code: MMs00887633
Type: Ionized
Formula: C23H28NO5S-
SMILES:   s1c(C)c(-c2ccc(cc2)C(C)(C)C)c(C(OCC)=O)c1NC(=O)CCCC(=O)[O-]
InChI:   InChI=1/C23H29NO5S/c1-6-29-22(28)20-19(15-10-12-16(13-11-15)23(3,4)5)14(2)30-21(20)24-17(25)8-7-9-18(26)27/h10-13H,6-9H2,1-5H3,(H,24,25)(H,26,27)/p-1

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Potential Energy
Epot(MMFF94)=61.2934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.545 g/mol  logS: -7.24217  SlogP: 4.05642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391162  Sterimol/B1: 2.55317  Sterimol/B2: 2.84476  Sterimol/B3: 4.42856
  Sterimol/B4: 9.84701  Sterimol/L: 21.651 
 
 Surface and Volume Properties
  Accessible surface: 730.654  Positive charged surface: 468.252  Negative charged surface: 262.402  Volume: 418.75
  Hydrophobic surface: 506.505  Hydrophilic surface: 224.149
 
 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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MMs00887632
CHEMDIV-ZINC02758949