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NCID-ZINC01635802

 MMsINC code: MMs02279471
Type: Ionized
Formula: C26H24NO3S-
SMILES:   S(Cc1c2c(c3c(cc2)cccc3)c(c2c1cccc2)C)CCC(NC(=O)C)C(=O)[O-]
InChI:   InChI=1/C26H25NO3S/c1-16-19-8-5-6-10-21(19)23(15-31-14-13-24(26(29)30)27-17(2)28)22-12-11-18-7-3-4-9-20(18)25(16)22/h3-12,24H,13-15H2,1-2H3,(H,27,28)(H,29,30)/p-1/t24-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.548 g/mol  logS: -9.09587  SlogP: 4.59892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584032  Sterimol/B1: 3.70565  Sterimol/B2: 5.03108  Sterimol/B3: 5.92994
  Sterimol/B4: 7.63143  Sterimol/L: 17.4327 
 
 Surface and Volume Properties
  Accessible surface: 714.458  Positive charged surface: 368.722  Negative charged surface: 316.79  Volume: 417
  Hydrophobic surface: 561.572  Hydrophilic surface: 152.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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MMs02279470
NCID-ZINC01635802