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PUBCHEM-ZINC06116001

 MMsINC code: MMs03544885
Type: Neutral
Formula: C9H13N2OPS
SMILES:   S=P1(Oc2ccccc2)NCCCN1
InChI:   InChI=1/C9H13N2OPS/c14-13(10-7-4-8-11-13)12-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,10,11,14)

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Potential Energy
Epot(MMFF94)=-6.80361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.256 g/mol  logS: -2.05737  SlogP: 1.8728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110148  Sterimol/B1: 3.12197  Sterimol/B2: 3.37449  Sterimol/B3: 3.60271
  Sterimol/B4: 4.97224  Sterimol/L: 12.1906 
 
 Surface and Volume Properties
  Accessible surface: 406.716  Positive charged surface: 247.195  Negative charged surface: 159.521  Volume: 206.5
  Hydrophobic surface: 308.666  Hydrophilic surface: 98.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.