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NCID-ZINC01631784

 MMsINC code: MMs02276606
Type: Neutral
Formula: C26H30N2O6S3
SMILES:   S(=O)(=O)(NCCCC)c1ccc(cc1)-c1cc2-c3c(S(=O)(=O)c2cc1)cc(S(=O)
(=O)NCCCC)cc3
InChI:   InChI=1/C26H30N2O6S3/c1-3-5-15-27-36(31,32)21-10-7-19(8-11-21)20-9-14-25-24(17-20)23-13-12-22(18-26(23)35(25,29)30)37(33,34)28-16-6-4-2/h7-14,17-18,27-28H,3-6,15-16H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 562.732 g/mol  logS: -8.32105  SlogP: 4.3236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620794  Sterimol/B1: 2.43904  Sterimol/B2: 3.81799  Sterimol/B3: 6.2279
  Sterimol/B4: 11.1582  Sterimol/L: 21.4955 
 
 Surface and Volume Properties
  Accessible surface: 876.789  Positive charged surface: 448.274  Negative charged surface: 405.242  Volume: 491
  Hydrophobic surface: 591.101  Hydrophilic surface: 285.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.