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ASINEX-ZINC04909749

 MMsINC code: MMs00403187
Type: Neutral
Formula: C17H26N4O2S
SMILES:   s1ccnc1NC(=O)CN1CCC(NC(=O)C2CCCCC2)CC1
InChI:   InChI=1/C17H26N4O2S/c22-15(20-17-18-8-11-24-17)12-21-9-6-14(7-10-21)19-16(23)13-4-2-1-3-5-13/h8,11,13-14H,1-7,9-10,12H2,(H,19,23)(H,18,20,22)

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Potential Energy
Epot(MMFF94)=46.776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.487 g/mol  logS: -3.5357  SlogP: 2.2425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423925  Sterimol/B1: 2.49963  Sterimol/B2: 3.24217  Sterimol/B3: 3.65369
  Sterimol/B4: 7.62523  Sterimol/L: 19.4232 
 
 Surface and Volume Properties
  Accessible surface: 627.39  Positive charged surface: 467.471  Negative charged surface: 159.919  Volume: 339.125
  Hydrophobic surface: 531.366  Hydrophilic surface: 96.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00403188
ASINEX-ZINC04909749