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ENAMINE-ZINC03184737

 MMsINC code: MMs01298998
Type: Neutral
Formula: C15H20N3OPS
SMILES:   S=P\1(OC)N(N=C/C/1=C\1/N(c2c(cccc2)C/1(C)C)C)C
InChI:   InChI=1/C15H20N3OPS/c1-15(2)11-8-6-7-9-12(11)17(3)14(15)13-10-16-18(4)20(13,21)19-5/h6-10H,1-5H3/b14-13+/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=131.091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.385 g/mol  logS: -3.53556  SlogP: 3.5127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844301  Sterimol/B1: 2.60816  Sterimol/B2: 2.62766  Sterimol/B3: 5.0767
  Sterimol/B4: 6.55477  Sterimol/L: 14.5045 
 
 Surface and Volume Properties
  Accessible surface: 508.507  Positive charged surface: 356.059  Negative charged surface: 152.448  Volume: 303
  Hydrophobic surface: 405.522  Hydrophilic surface: 102.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.