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PUBCHEM-ZINC03621867

 MMsINC code: MMs03024483
Type: Neutral
Formula: C12H17N2PS
SMILES:   S=P(NCC=C)(NCC=C)c1ccccc1
InChI:   InChI=1/C12H17N2PS/c1-3-10-13-15(16,14-11-4-2)12-8-6-5-7-9-12/h3-9H,1-2,10-11H2,(H2,13,14,16)

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Potential Energy
Epot(MMFF94)=9.81672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.322 g/mol  logS: -2.56644  SlogP: 2.1726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128616  Sterimol/B1: 2.79875  Sterimol/B2: 2.88876  Sterimol/B3: 5.04675
  Sterimol/B4: 7.46563  Sterimol/L: 14.2833 
 
 Surface and Volume Properties
  Accessible surface: 492.815  Positive charged surface: 269.071  Negative charged surface: 223.744  Volume: 256.625
  Hydrophobic surface: 293.906  Hydrophilic surface: 198.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.