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CHEMSTAR-ZINC04063610

 MMsINC code: MMs01092500
Type: Neutral
Formula: C29H30N4OS2
SMILES:   S\1\C(=C/2\Sc3c(N\2CC)cccc3)\C(=O)N(/C/1=N\c1ccc(N(CC)CC)cc1
)c1ccc(cc1)C
InChI:   InChI=1/C29H30N4OS2/c1-5-31(6-2)22-18-14-21(15-19-22)30-29-33(23-16-12-20(4)13-17-23)27(34)26(36-29)28-32(7-3)24-10-8-9-11-25(24)35-28/h8-19H,5-7H2,1-4H3/b28-26-,30-29-

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Potential Energy
Epot(MMFF94)=201.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.718 g/mol  logS: -8.76001  SlogP: 7.41002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523395  Sterimol/B1: 2.20714  Sterimol/B2: 5.59439  Sterimol/B3: 7.61209
  Sterimol/B4: 9.19606  Sterimol/L: 19.5923 
 
 Surface and Volume Properties
  Accessible surface: 822.666  Positive charged surface: 487.802  Negative charged surface: 334.864  Volume: 494.125
  Hydrophobic surface: 652.401  Hydrophilic surface: 170.265
 
 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.