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ENAMINE-ZINC03330601

 MMsINC code: MMs01376437
Type: Neutral
Formula: C18H24N4O6S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)NNC1CC(=O)N(CCOC)C1=O
InChI:   InChI=1/C18H24N4O6S/c1-28-11-10-22-16(23)12-15(18(22)25)19-20-17(24)13-4-6-14(7-5-13)29(26,27)21-8-2-3-9-21/h4-7,15,19H,2-3,8-12H2,1H3,(H,20,24)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.478 g/mol  logS: -2.32153  SlogP: -0.5206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764154  Sterimol/B1: 3.09343  Sterimol/B2: 3.85774  Sterimol/B3: 5.17534
  Sterimol/B4: 6.93462  Sterimol/L: 18.8571 
 
 Surface and Volume Properties
  Accessible surface: 678.473  Positive charged surface: 450.136  Negative charged surface: 228.337  Volume: 374
  Hydrophobic surface: 493.354  Hydrophilic surface: 185.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.