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NANOSIN-ZINC04256047

 MMsINC code: MMs02204488
Type: Neutral
Formula: C27H35N3O6S3
SMILES:   S(=O)(=O)(N(CCCNS(=O)(=O)c1ccc(cc1)C)CCCNS(=O)(=O)c1ccc(cc1)
C)c1ccc(cc1)C
InChI:   InChI=1/C27H35N3O6S3/c1-22-6-12-25(13-7-22)37(31,32)28-18-4-20-30(39(35,36)27-16-10-24(3)11-17-27)21-5-19-29-38(33,34)26-14-8-23(2)9-15-26/h6-17,28-29H,4-5,18-21H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.5377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 593.79 g/mol  logS: -6.38838  SlogP: 3.33976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163291  Sterimol/B1: 2.14588  Sterimol/B2: 4.50361  Sterimol/B3: 5.43848
  Sterimol/B4: 16.3299  Sterimol/L: 17.1972 
 
 Surface and Volume Properties
  Accessible surface: 929.407  Positive charged surface: 509.776  Negative charged surface: 419.631  Volume: 535.25
  Hydrophobic surface: 714.221  Hydrophilic surface: 215.186
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.