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PUBCHEM-ZINC03196276

 MMsINC code: MMs03007132
Type: Ionized
Formula: C26H35N7PS+
SMILES:   S=P\1(N2CC[NH+](CC2)CC)c2c(n(nc2C)CCC#N)N=C/C/1=C\1/N(c2c(cc
cc2)C/1(C)C)C
InChI:   InChI=1/C26H34N7PS/c1-6-31-14-16-32(17-15-31)34(35)22(18-28-25-23(34)19(2)29-33(25)13-9-12-27)24-26(3,4)20-10-7-8-11-21(20)30(24)5/h7-8,10-11,18H,6,9,13-17H2,1-5H3/p+1/b24-22+/t34-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.655 g/mol  logS: -4.76757  SlogP: 2.9669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259382  Sterimol/B1: 2.32554  Sterimol/B2: 3.77855  Sterimol/B3: 6.48932
  Sterimol/B4: 14.5796  Sterimol/L: 15.9351 
 
 Surface and Volume Properties
  Accessible surface: 777.499  Positive charged surface: 543.9  Negative charged surface: 233.599  Volume: 501.5
  Hydrophobic surface: 561.311  Hydrophilic surface: 216.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03007131
PUBCHEM-ZINC03196276