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SIAL-ZINC04571197

 MMsINC code: MMs03923898
Type: Neutral
Formula: C8H13N2O2PS
SMILES:   S=P(OC)(ON)N(C)c1ccccc1
InChI:   InChI=1/C8H15N2O2PS/c1-10(13(14,11-2)12-9)8-6-4-3-5-7-8/h3-7H,1-2H3,9H4/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.244 g/mol  logS: -2.54731  SlogP: 1.884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156643  Sterimol/B1: 2.25509  Sterimol/B2: 2.6844  Sterimol/B3: 5.18241
  Sterimol/B4: 5.88235  Sterimol/L: 11.9448 
 
 Surface and Volume Properties
  Accessible surface: 427.365  Positive charged surface: 298.321  Negative charged surface: 129.044  Volume: 212.125
  Hydrophobic surface: 307.24  Hydrophilic surface: 120.125
 
 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: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.