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ASINEX-ZINC04937705

 MMsINC code: MMs00406023
Type: Neutral
Formula: C17H24N4O3S
SMILES:   S(=O)(=O)(N(CC(=O)NCCCn1ccnc1)CC)c1ccc(cc1)C
InChI:   InChI=1/C17H24N4O3S/c1-3-21(25(23,24)16-7-5-15(2)6-8-16)13-17(22)19-9-4-11-20-12-10-18-14-20/h5-8,10,12,14H,3-4,9,11,13H2,1-2H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=40.7114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.47 g/mol  logS: -2.76648  SlogP: 1.67502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460161  Sterimol/B1: 2.25247  Sterimol/B2: 2.47197  Sterimol/B3: 5.49295
  Sterimol/B4: 7.23496  Sterimol/L: 19.8563 
 
 Surface and Volume Properties
  Accessible surface: 648.936  Positive charged surface: 439.22  Negative charged surface: 209.716  Volume: 348.375
  Hydrophobic surface: 495.112  Hydrophilic surface: 153.824
 
 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.