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CHEMSTAR-ZINC04048251

 MMsINC code: MMs01090571
Type: Neutral
Formula: C29H30N4OS2
SMILES:   S\1\C(=C/2\Sc3c(N\2C)cccc3)\C(=O)N(/C/1=N/c1ccc(N(CC)CC)cc1C
)c1ccc(cc1)C
InChI:   InChI=1/C29H30N4OS2/c1-6-32(7-2)22-16-17-23(20(4)18-22)30-29-33(21-14-12-19(3)13-15-21)27(34)26(36-29)28-31(5)24-10-8-9-11-25(24)35-28/h8-18H,6-7H2,1-5H3/b28-26-,30-29-

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Potential Energy
Epot(MMFF94)=180.131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.718 g/mol  logS: -8.59327  SlogP: 7.32834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786709  Sterimol/B1: 2.17456  Sterimol/B2: 5.70161  Sterimol/B3: 6.64368
  Sterimol/B4: 11.0766  Sterimol/L: 18.95 
 
 Surface and Volume Properties
  Accessible surface: 834.06  Positive charged surface: 519.902  Negative charged surface: 314.158  Volume: 499.125
  Hydrophobic surface: 690.168  Hydrophilic surface: 143.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.