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ASINEX-ZINC01341979

 MMsINC code: MMs00240223
Type: Neutral
Formula: C15H21N5O2S
SMILES:   S(=O)(=O)(NC1CCCCC1C)c1cc(C)c(-n2nnnc2)cc1
InChI:   InChI=1/C15H21N5O2S/c1-11-5-3-4-6-14(11)17-23(21,22)13-7-8-15(12(2)9-13)20-10-16-18-19-20/h7-11,14,17H,3-6H2,1-2H3/t11-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=49.6696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.432 g/mol  logS: -2.72469  SlogP: 1.82772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155614  Sterimol/B1: 2.36872  Sterimol/B2: 4.4545  Sterimol/B3: 4.67264
  Sterimol/B4: 6.0229  Sterimol/L: 15.4603 
 
 Surface and Volume Properties
  Accessible surface: 536.316  Positive charged surface: 307.887  Negative charged surface: 195.381  Volume: 305.875
  Hydrophobic surface: 411.91  Hydrophilic surface: 124.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.