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ASINEX-ZINC04968666

 MMsINC code: MMs00417728
Type: Neutral
Formula: C12H20N4OS
SMILES:   s1c(cnc1NC(=O)C(N1CCN(CC1)C)C)C
InChI:   InChI=1/C12H20N4OS/c1-9-8-13-12(18-9)14-11(17)10(2)16-6-4-15(3)5-7-16/h8,10H,4-7H2,1-3H3,(H,13,14,17)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=82.9237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.385 g/mol  logS: -1.64356  SlogP: 1.02592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515447  Sterimol/B1: 3.10227  Sterimol/B2: 3.15673  Sterimol/B3: 3.63488
  Sterimol/B4: 5.06622  Sterimol/L: 16.6256 
 
 Surface and Volume Properties
  Accessible surface: 508.451  Positive charged surface: 391.267  Negative charged surface: 117.184  Volume: 260.25
  Hydrophobic surface: 429.558  Hydrophilic surface: 78.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00417729
ASINEX-ZINC04968666