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ENAMINE-ZINC07062211

 MMsINC code: MMs01721954
Type: Neutral
Formula: C16H21N5OS
SMILES:   S(C(C(=O)N1CCCCC1)c1ccccc1)c1nnc(n1N)C
InChI:   InChI=1/C16H21N5OS/c1-12-18-19-16(21(12)17)23-14(13-8-4-2-5-9-13)15(22)20-10-6-3-7-11-20/h2,4-5,8-9,14H,3,6-7,10-11,17H2,1H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=69.0694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.444 g/mol  logS: -4.16737  SlogP: 2.24172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153865  Sterimol/B1: 3.08493  Sterimol/B2: 3.15615  Sterimol/B3: 5.11753
  Sterimol/B4: 7.61826  Sterimol/L: 15.2031 
 
 Surface and Volume Properties
  Accessible surface: 567.165  Positive charged surface: 380.64  Negative charged surface: 186.524  Volume: 317.25
  Hydrophobic surface: 432.199  Hydrophilic surface: 134.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.