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PUBCHEM-ZINC03170155

 MMsINC code: MMs03004595
Type: Neutral
Formula: C33H30N5PS2
SMILES:   s1c2cc(ccc2nc1-c1ccc(NP\2(=S)N(N=C/C/2=C/2\N(c3c(cccc3)C\2(C
)C)C)c2ccccc2)cc1)C
InChI:   InChI=1/C33H30N5PS2/c1-22-14-19-27-30(20-22)41-32(35-27)23-15-17-24(18-16-23)36-39(40)29(21-34-38(39)25-10-6-5-7-11-25)31-33(2,3)26-12-8-9-13-28(26)37(31)4/h5-21H,1-4H3,(H,36,40)/b31-29+/t39-/m1/s1

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Potential Energy
Epot(MMFF94)=247.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 591.744 g/mol  logS: -10.4707  SlogP: 9.13832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125569  Sterimol/B1: 3.9777  Sterimol/B2: 4.42016  Sterimol/B3: 5.6252
  Sterimol/B4: 11.5297  Sterimol/L: 20.1468 
 
 Surface and Volume Properties
  Accessible surface: 864.238  Positive charged surface: 489.772  Negative charged surface: 374.466  Volume: 551.875
  Hydrophobic surface: 744.952  Hydrophilic surface: 119.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.