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NCID-ZINC04783286

 MMsINC code: MMs02405758
Type: Neutral
Formula: C21H33N4O7PS
SMILES:   S=C1N=CNc2n(cnc12)C1OC(C2OC(OC12)(C)C)COP(OCCCC)(OCCCC)=O
InChI:   InChI=1/C21H33N4O7PS/c1-5-7-9-27-33(26,28-10-8-6-2)29-11-14-16-17(32-21(3,4)31-16)20(30-14)25-13-24-15-18(25)22-12-23-19(15)34/h12-14,16-17,20H,5-11H2,1-4H3,(H,22,23,34)/t14-,16+,17-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.4269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.556 g/mol  logS: -5.98393  SlogP: 3.2133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088321  Sterimol/B1: 2.08819  Sterimol/B2: 4.76308  Sterimol/B3: 5.96649
  Sterimol/B4: 11.6345  Sterimol/L: 20.4311 
 
 Surface and Volume Properties
  Accessible surface: 849.735  Positive charged surface: 560.015  Negative charged surface: 289.719  Volume: 463
  Hydrophobic surface: 515.636  Hydrophilic surface: 334.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.