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ENAMINE-ZINC03347728

 MMsINC code: MMs01387440
Type: Neutral
Formula: C18H24N4O4S3
SMILES:   s1cccc1-c1nnc(SCC(=O)N(C)C2CCS(=O)(=O)C2)n1CC1OCCC1
InChI:   InChI=1/C18H24N4O4S3/c1-21(13-6-9-29(24,25)12-13)16(23)11-28-18-20-19-17(15-5-3-8-27-15)22(18)10-14-4-2-7-26-14/h3,5,8,13-14H,2,4,6-7,9-12H2,1H3/t13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=81.5584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.612 g/mol  logS: -5.03212  SlogP: 2.1896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380415  Sterimol/B1: 2.96107  Sterimol/B2: 3.90982  Sterimol/B3: 4.27083
  Sterimol/B4: 7.47417  Sterimol/L: 20.0607 
 
 Surface and Volume Properties
  Accessible surface: 694.417  Positive charged surface: 424.765  Negative charged surface: 269.652  Volume: 392.375
  Hydrophobic surface: 518.628  Hydrophilic surface: 175.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.