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PUBCHEM-ZINC00115798

 MMsINC code: MMs02633561
Type: Neutral
Formula: C16H19N5O2S
SMILES:   S(Cc1ccc(cc1)C(=O)N1CCOCC1)c1nc(N)cc(n1)N
InChI:   InChI=1/C16H19N5O2S/c17-13-9-14(18)20-16(19-13)24-10-11-1-3-12(4-2-11)15(22)21-5-7-23-8-6-21/h1-4,9H,5-8,10H2,(H4,17,18,19,20)

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Potential Energy
Epot(MMFF94)=48.1951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.427 g/mol  logS: -4.07468  SlogP: 1.6721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365063  Sterimol/B1: 2.39242  Sterimol/B2: 3.40954  Sterimol/B3: 4.8411
  Sterimol/B4: 5.28861  Sterimol/L: 19.4117 
 
 Surface and Volume Properties
  Accessible surface: 601.982  Positive charged surface: 425.194  Negative charged surface: 176.788  Volume: 313.75
  Hydrophobic surface: 334.923  Hydrophilic surface: 267.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.