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ENAMINE-ZINC03174820

 MMsINC code: MMs01295431
Type: Neutral
Formula: C24H29N4PS
SMILES:   S=P\1(N(N=C/C/1=C\1/N(c2c(cccc2)C/1(C)C)C)c1ccccc1)N1CCCCC1
InChI:   InChI=1/C24H29N4PS/c1-24(2)20-14-8-9-15-21(20)26(3)23(24)22-18-25-28(19-12-6-4-7-13-19)29(22,30)27-16-10-5-11-17-27/h4,6-9,12-15,18H,5,10-11,16-17H2,1-3H3/b23-22+/t29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.564 g/mol  logS: -5.63188  SlogP: 5.927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154144  Sterimol/B1: 4.10107  Sterimol/B2: 4.3584  Sterimol/B3: 4.8852
  Sterimol/B4: 6.44287  Sterimol/L: 17.69 
 
 Surface and Volume Properties
  Accessible surface: 647.053  Positive charged surface: 421.186  Negative charged surface: 225.867  Volume: 429.125
  Hydrophobic surface: 564.692  Hydrophilic surface: 82.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.