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ASINEX-ZINC01218759

 MMsINC code: MMs00231589
Type: Neutral
Formula: C17H21N3O2S3
SMILES:   S1\C(=C\c2sccc2)\C(=O)N(CCCC(=O)N2CCN(CC2)C)C1=S
InChI:   InChI=1/C17H21N3O2S3/c1-18-7-9-19(10-8-18)15(21)5-2-6-20-16(22)14(25-17(20)23)12-13-4-3-11-24-13/h3-4,11-12H,2,5-10H2,1H3/b14-12-

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Potential Energy
Epot(MMFF94)=79.5739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.572 g/mol  logS: -4.24162  SlogP: 2.5035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428017  Sterimol/B1: 2.83127  Sterimol/B2: 2.84925  Sterimol/B3: 4.5267
  Sterimol/B4: 7.29919  Sterimol/L: 20.6394 
 
 Surface and Volume Properties
  Accessible surface: 642.402  Positive charged surface: 395.617  Negative charged surface: 246.784  Volume: 353.875
  Hydrophobic surface: 484.328  Hydrophilic surface: 158.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00231590
ASINEX-ZINC01218759