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ASINEX-ZINC00906930

 MMsINC code: MMs00215364
Type: Neutral
Formula: C18H29N5OS
SMILES:   S(CC(=O)N(C1CCCCC1)C1CCCCC1)c1nc(N)cc(n1)N
InChI:   InChI=1/C18H29N5OS/c19-15-11-16(20)22-18(21-15)25-12-17(24)23(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h11,13-14H,1-10,12H2,(H4,19,20,21,22)

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Potential Energy
Epot(MMFF94)=72.1116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.53 g/mol  logS: -4.98402  SlogP: 3.2271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852781  Sterimol/B1: 3.5216  Sterimol/B2: 3.98047  Sterimol/B3: 4.53973
  Sterimol/B4: 6.86116  Sterimol/L: 16.5679 
 
 Surface and Volume Properties
  Accessible surface: 604.1  Positive charged surface: 439.889  Negative charged surface: 164.211  Volume: 351.875
  Hydrophobic surface: 389.868  Hydrophilic surface: 214.232
 
 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.