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ASINEX-ZINC00417741

 MMsINC code: MMs00132089
Type: Neutral
Formula: C12H19N5OS
SMILES:   S(CC(=O)N1CCCCCC1)c1nc(N)cc(n1)N
InChI:   InChI=1/C12H19N5OS/c13-9-7-10(14)16-12(15-9)19-8-11(18)17-5-3-1-2-4-6-17/h7H,1-6,8H2,(H4,13,14,15,16)

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Potential Energy
Epot(MMFF94)=7.60933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.384 g/mol  logS: -2.99766  SlogP: 1.1357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505767  Sterimol/B1: 3.23827  Sterimol/B2: 3.58566  Sterimol/B3: 3.90414
  Sterimol/B4: 4.79298  Sterimol/L: 15.3129 
 
 Surface and Volume Properties
  Accessible surface: 502.134  Positive charged surface: 361.822  Negative charged surface: 140.311  Volume: 261.375
  Hydrophobic surface: 265.027  Hydrophilic surface: 237.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.