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ASINEX-ZINC04912587

 MMsINC code: MMs00404084
Type: Neutral
Formula: C17H24N4O3S
SMILES:   S(=O)(=O)(N(CC(=O)NCCCn1ccnc1)c1cc(cc(c1)C)C)C
InChI:   InChI=1/C17H24N4O3S/c1-14-9-15(2)11-16(10-14)21(25(3,23)24)12-17(22)19-5-4-7-20-8-6-18-13-20/h6,8-11,13H,4-5,7,12H2,1-3H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=66.1934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.47 g/mol  logS: -2.91319  SlogP: 1.73884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346401  Sterimol/B1: 2.19506  Sterimol/B2: 2.86937  Sterimol/B3: 3.6461
  Sterimol/B4: 9.65556  Sterimol/L: 18.7003 
 
 Surface and Volume Properties
  Accessible surface: 652.104  Positive charged surface: 437.476  Negative charged surface: 214.629  Volume: 344.75
  Hydrophobic surface: 520.016  Hydrophilic surface: 132.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.