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CHEMDIV-ZINC03007098

 MMsINC code: MMs00901054
Type: Neutral
Formula: C29H34N4O3S3
SMILES:   s1c2c(nc1-c1c3CCN(Cc3sc1NC(=O)c1ccc(S(=O)(=O)N(CCCC)CC)cc1)C
C)cccc2
InChI:   InChI=1/C29H34N4O3S3/c1-4-7-17-33(6-3)39(35,36)21-14-12-20(13-15-21)27(34)31-29-26(22-16-18-32(5-2)19-25(22)38-29)28-30-23-10-8-9-11-24(23)37-28/h8-15H,4-7,16-19H2,1-3H3,(H,31,34)

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Potential Energy
Epot(MMFF94)=109.343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 582.814 g/mol  logS: -8.51107  SlogP: 6.73217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526185  Sterimol/B1: 2.29242  Sterimol/B2: 6.41972  Sterimol/B3: 7.0548
  Sterimol/B4: 7.55557  Sterimol/L: 21.6675 
 
 Surface and Volume Properties
  Accessible surface: 872.698  Positive charged surface: 536.801  Negative charged surface: 335.897  Volume: 538.125
  Hydrophobic surface: 696.21  Hydrophilic surface: 176.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00901055
CHEMDIV-ZINC03007098